REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2hfx_1_A DATA FIRST_RESID 2 DATA SEQUENCE AKEWGYASHN GPDHWHELFP NAKGENQSPI ELHTKDIRHD PSLQPWSVSY DATA SEQUENCE DGGSAKTILN NGHTCRVVFD DTYDRSMLRG GPLPGPYRLR QFHLHWGSSD DATA SEQUENCE DHGSEHTVDG VKYAAELHLV HWNPKYNTFK EALKQRDGIA VIGIFLKIGH DATA SEQUENCE ENGEFQIFLD ALDKIKTKGK EAPFTKFDPS SLFPASRDYW TYQGSFTTPP DATA SEQUENCE CEECIVWLLL KEPMTVSSDQ MAKLRSLLSS AENEPPVPLV SNWRPPQPIN DATA SEQUENCE NRVVRASFK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.648 177.584 0.107 0.000 1.274 2 A CA 0.000 52.064 52.037 0.045 0.000 0.836 2 A CB 0.000 19.028 19.000 0.047 0.000 0.831 3 K N 0.766 121.286 120.400 0.199 0.000 3.006 3 K HA 0.320 4.640 4.320 -0.000 0.000 0.243 3 K C -0.064 176.788 176.600 0.419 0.000 0.945 3 K CA 1.509 58.073 56.287 0.462 0.000 1.101 3 K CB -1.334 31.427 32.500 0.435 0.000 1.096 3 K HN 0.593 nan 8.250 nan 0.000 0.281 4 E N 2.366 122.726 120.200 0.267 0.000 2.152 4 E HA 0.470 4.820 4.350 -0.000 0.000 0.285 4 E C -0.164 176.588 176.600 0.254 0.000 1.043 4 E CA -0.116 56.377 56.400 0.156 0.000 0.839 4 E CB 0.189 29.927 29.700 0.063 0.000 1.069 4 E HN 0.642 nan 8.360 nan 0.000 0.399 5 W N 2.453 123.677 121.300 -0.127 0.000 3.005 5 W HA 0.756 5.416 4.660 -0.000 0.000 0.343 5 W C -0.604 175.741 176.519 -0.291 0.000 1.243 5 W CA -0.722 56.486 57.345 -0.229 0.000 1.186 5 W CB 0.404 29.540 29.460 -0.539 0.000 1.453 5 W HN 0.628 nan 8.180 nan 0.000 0.575 6 G N -0.169 108.674 108.800 0.070 0.000 2.494 6 G HA2 0.470 4.430 3.960 -0.000 0.000 0.308 6 G HA3 0.470 4.430 3.960 -0.000 0.000 0.308 6 G C -2.118 172.760 174.900 -0.038 0.000 1.263 6 G CA -0.555 44.472 45.100 -0.120 0.000 0.840 6 G HN 0.458 nan 8.290 nan 0.000 0.479 7 Y N 0.572 120.949 120.300 0.128 0.000 2.588 7 Y HA 0.641 5.191 4.550 -0.000 0.000 0.247 7 Y C 1.518 177.393 175.900 -0.041 0.000 1.157 7 Y CA -0.020 58.105 58.100 0.042 0.000 1.215 7 Y CB 0.643 39.080 38.460 -0.038 0.000 1.245 7 Y HN 0.681 nan 8.280 nan 0.000 0.534 8 A N 0.440 123.308 122.820 0.081 0.000 2.346 8 A HA 0.287 4.607 4.320 -0.000 0.000 0.252 8 A C 1.611 179.223 177.584 0.047 0.000 1.089 8 A CA 0.354 52.435 52.037 0.073 0.000 0.797 8 A CB 0.202 19.284 19.000 0.136 0.000 1.047 8 A HN 0.385 nan 8.150 nan 0.000 0.494 9 S N -0.104 115.668 115.700 0.121 0.000 2.447 9 S HA -0.206 4.264 4.470 -0.000 0.000 0.233 9 S C 1.511 176.230 174.600 0.198 0.000 1.006 9 S CA 1.542 59.816 58.200 0.123 0.000 0.957 9 S CB -0.678 62.593 63.200 0.118 0.000 0.773 9 S HN 0.969 nan 8.310 nan 0.000 0.507 10 H N 2.657 121.778 119.070 0.085 0.000 2.399 10 H HA 0.116 4.672 4.556 -0.000 0.000 0.300 10 H C 1.238 176.575 175.328 0.015 0.000 1.048 10 H CA 1.267 57.330 56.048 0.025 0.000 1.370 10 H CB -0.753 29.006 29.762 -0.005 0.000 1.428 10 H HN 0.622 nan 8.280 nan 0.000 0.534 11 N N 1.308 119.680 118.700 -0.546 0.000 2.214 11 N HA 0.155 4.895 4.740 -0.000 0.000 0.214 11 N C 0.750 176.308 175.510 0.080 0.000 1.132 11 N CA 0.205 53.098 53.050 -0.262 0.000 0.856 11 N CB 0.095 38.310 38.487 -0.452 0.000 1.020 11 N HN 0.362 nan 8.380 nan 0.000 0.509 12 G N 0.878 109.712 108.800 0.056 0.000 2.525 12 G HA2 0.312 4.272 3.960 -0.000 0.000 0.287 12 G HA3 0.312 4.272 3.960 -0.000 0.000 0.287 12 G C -1.593 173.030 174.900 -0.462 0.000 1.350 12 G CA -1.297 43.772 45.100 -0.053 0.000 1.039 12 G HN -0.068 nan 8.290 nan 0.000 0.513 13 P HA -0.078 nan 4.420 nan 0.000 0.217 13 P C 1.076 177.863 177.300 -0.856 0.000 1.148 13 P CA 1.096 63.155 63.100 -1.735 0.000 0.828 13 P CB 0.235 31.210 31.700 -1.208 0.000 0.783 14 D N -2.446 117.654 120.400 -0.500 0.000 2.310 14 D HA -0.117 4.523 4.640 -0.000 0.000 0.212 14 D C 1.392 177.553 176.300 -0.232 0.000 0.965 14 D CA 1.058 54.848 54.000 -0.351 0.000 0.879 14 D CB -0.291 40.264 40.800 -0.409 0.000 0.921 14 D HN 0.353 nan 8.370 nan 0.000 0.510 15 H N -2.064 116.986 119.070 -0.033 0.000 2.705 15 H HA 0.036 4.592 4.556 -0.000 0.000 0.269 15 H C 1.348 176.737 175.328 0.101 0.000 0.998 15 H CA -0.137 55.929 56.048 0.030 0.000 1.193 15 H CB 0.129 29.906 29.762 0.025 0.000 1.485 15 H HN 0.201 nan 8.280 nan 0.000 0.521 16 W N 2.047 123.410 121.300 0.104 0.000 2.342 16 W HA -0.142 4.518 4.660 0.000 0.000 0.297 16 W C 2.502 179.088 176.519 0.111 0.000 1.213 16 W CA 1.259 58.661 57.345 0.095 0.000 1.251 16 W CB -1.022 28.417 29.460 -0.036 0.000 1.136 16 W HN 0.486 nan 8.180 nan 0.000 0.526 17 H N -0.125 119.117 119.070 0.286 0.000 2.489 17 H HA -0.079 4.477 4.556 -0.000 0.000 0.293 17 H C 1.276 176.676 175.328 0.120 0.000 1.066 17 H CA 1.600 57.754 56.048 0.176 0.000 1.305 17 H CB -0.748 29.073 29.762 0.099 0.000 1.386 17 H HN 0.232 nan 8.280 nan 0.000 0.551 18 E N 0.872 120.763 120.200 -0.515 0.000 2.031 18 E HA -0.075 4.275 4.350 -0.000 0.000 0.193 18 E C 2.320 178.816 176.600 -0.172 0.000 0.994 18 E CA 1.426 57.623 56.400 -0.339 0.000 0.800 18 E CB 0.115 29.652 29.700 -0.272 0.000 0.752 18 E HN 0.421 nan 8.360 nan 0.000 0.447 19 L N -0.787 120.321 121.223 -0.192 0.000 2.513 19 L HA 0.129 4.469 4.340 -0.000 0.000 0.222 19 L C 0.117 176.623 176.870 -0.608 0.000 1.096 19 L CA -0.029 54.559 54.840 -0.421 0.000 0.857 19 L CB 0.493 42.185 42.059 -0.611 0.000 1.026 19 L HN 0.016 nan 8.230 nan 0.000 0.469 20 F N -0.389 119.533 119.950 -0.048 0.000 2.564 20 F HA 0.333 4.860 4.527 -0.000 0.000 0.361 20 F C -1.797 174.008 175.800 0.008 0.000 1.161 20 F CA -1.704 56.260 58.000 -0.060 0.000 1.198 20 F CB 0.671 39.580 39.000 -0.152 0.000 1.424 20 F HN -0.212 nan 8.300 nan 0.000 0.517 21 P HA -0.126 nan 4.420 nan 0.000 0.222 21 P C 1.171 178.548 177.300 0.128 0.000 1.147 21 P CA 1.143 64.318 63.100 0.124 0.000 0.790 21 P CB 0.250 31.989 31.700 0.066 0.000 0.780 22 N N 0.110 118.878 118.700 0.115 0.000 2.272 22 N HA -0.133 4.607 4.740 -0.000 0.000 0.185 22 N C 1.669 177.248 175.510 0.115 0.000 1.014 22 N CA 1.380 54.486 53.050 0.094 0.000 0.870 22 N CB -0.812 37.718 38.487 0.070 0.000 0.975 22 N HN 0.099 nan 8.380 nan 0.000 0.433 23 A N 0.609 123.525 122.820 0.159 0.000 2.032 23 A HA -0.121 4.199 4.320 -0.000 0.000 0.221 23 A C 1.955 179.620 177.584 0.135 0.000 1.165 23 A CA 1.386 53.536 52.037 0.188 0.000 0.645 23 A CB -0.124 19.058 19.000 0.303 0.000 0.807 23 A HN -0.035 nan 8.150 nan 0.000 0.453 24 K N 0.378 120.845 120.400 0.112 0.000 2.446 24 K HA 0.197 4.517 4.320 -0.000 0.000 0.203 24 K C 0.889 177.507 176.600 0.031 0.000 1.027 24 K CA 0.186 56.494 56.287 0.035 0.000 1.166 24 K CB -0.712 31.784 32.500 -0.007 0.000 0.869 24 K HN 0.394 nan 8.250 nan 0.000 0.504 25 G N 0.293 109.126 108.800 0.056 0.000 2.684 25 G HA2 0.000 3.960 3.960 -0.000 0.000 0.255 25 G HA3 0.000 3.960 3.960 -0.000 0.000 0.255 25 G C 0.315 175.242 174.900 0.045 0.000 1.219 25 G CA -0.331 44.799 45.100 0.051 0.000 0.901 25 G HN 0.263 nan 8.290 nan 0.000 0.548 26 E N -0.327 119.900 120.200 0.045 0.000 2.474 26 E HA 0.013 4.363 4.350 -0.000 0.000 0.194 26 E C 0.089 176.728 176.600 0.064 0.000 1.041 26 E CA 0.106 56.532 56.400 0.043 0.000 0.874 26 E CB 0.257 29.978 29.700 0.035 0.000 0.914 26 E HN 0.337 nan 8.360 nan 0.000 0.498 27 N N 1.680 120.431 118.700 0.085 0.000 2.644 27 N HA 0.095 4.835 4.740 -0.000 0.000 0.313 27 N C -0.585 175.019 175.510 0.156 0.000 1.863 27 N CA -0.021 53.103 53.050 0.124 0.000 0.918 27 N CB 0.875 39.433 38.487 0.118 0.000 1.320 27 N HN 0.048 nan 8.380 nan 0.000 0.490 28 Q N 0.373 120.255 119.800 0.136 0.000 2.256 28 Q HA 0.458 4.798 4.340 -0.000 0.000 0.232 28 Q C -0.080 176.021 176.000 0.169 0.000 0.965 28 Q CA -0.054 55.839 55.803 0.150 0.000 0.908 28 Q CB 1.777 30.578 28.738 0.106 0.000 1.209 28 Q HN 0.096 nan 8.270 nan 0.000 0.489 29 S N 1.406 117.212 115.700 0.177 0.000 2.599 29 S HA 0.646 5.116 4.470 -0.000 0.000 0.294 29 S C -2.402 172.204 174.600 0.011 0.000 1.094 29 S CA -1.104 57.149 58.200 0.089 0.000 0.931 29 S CB 2.180 65.491 63.200 0.184 0.000 1.093 29 S HN 0.438 nan 8.310 nan 0.000 0.488 30 P HA 0.513 nan 4.420 nan 0.000 0.282 30 P C -0.934 176.153 177.300 -0.357 0.000 1.287 30 P CA -0.582 62.160 63.100 -0.597 0.000 0.792 30 P CB 0.445 31.608 31.700 -0.894 0.000 1.163 31 I N -4.127 116.185 120.570 -0.431 0.000 3.002 31 I HA 0.536 4.706 4.170 -0.000 0.000 0.310 31 I C -0.575 175.394 176.117 -0.247 0.000 1.087 31 I CA -1.467 59.664 61.300 -0.282 0.000 1.017 31 I CB 2.261 40.045 38.000 -0.361 0.000 1.226 31 I HN 0.150 nan 8.210 nan 0.000 0.443 32 E N 3.372 123.438 120.200 -0.222 0.000 2.259 32 E HA 0.383 4.733 4.350 -0.000 0.000 0.281 32 E C -1.265 175.054 176.600 -0.467 0.000 1.037 32 E CA -0.621 55.590 56.400 -0.315 0.000 0.854 32 E CB 1.296 30.823 29.700 -0.289 0.000 1.051 32 E HN 0.300 nan 8.360 nan 0.000 0.409 33 L N 4.280 125.200 121.223 -0.505 0.000 2.326 33 L HA 0.188 4.528 4.340 -0.000 0.000 0.278 33 L C -0.092 176.355 176.870 -0.706 0.000 1.092 33 L CA 0.106 54.616 54.840 -0.549 0.000 0.810 33 L CB 0.410 42.108 42.059 -0.602 0.000 1.153 33 L HN 0.500 nan 8.230 nan 0.000 0.439 34 H N 1.392 120.348 119.070 -0.189 0.000 2.658 34 H HA 0.199 4.755 4.556 0.000 0.000 0.337 34 H C 0.689 175.960 175.328 -0.096 0.000 1.009 34 H CA -0.058 55.915 56.048 -0.125 0.000 1.231 34 H CB 1.588 31.294 29.762 -0.093 0.000 1.508 34 H HN 0.717 nan 8.280 nan 0.000 0.517 35 T N 0.041 114.622 114.554 0.044 0.000 2.881 35 T HA -0.217 4.133 4.350 -0.000 0.000 0.270 35 T C 1.730 176.464 174.700 0.057 0.000 1.068 35 T CA 1.136 63.274 62.100 0.063 0.000 1.131 35 T CB -0.011 68.922 68.868 0.108 0.000 0.871 35 T HN 0.604 nan 8.240 nan 0.000 0.479 36 K N 1.295 121.727 120.400 0.053 0.000 2.281 36 K HA -0.119 4.201 4.320 -0.000 0.000 0.203 36 K C 0.894 177.504 176.600 0.017 0.000 1.046 36 K CA 1.686 57.988 56.287 0.026 0.000 0.938 36 K CB -0.091 32.411 32.500 0.004 0.000 0.737 36 K HN 0.244 nan 8.250 nan 0.000 0.458 37 D N 0.328 120.745 120.400 0.028 0.000 2.440 37 D HA 0.261 4.901 4.640 -0.000 0.000 0.216 37 D C -0.202 176.107 176.300 0.013 0.000 1.150 37 D CA 0.028 54.037 54.000 0.015 0.000 0.832 37 D CB 0.457 41.269 40.800 0.020 0.000 0.992 37 D HN 0.228 nan 8.370 nan 0.000 0.502 38 I N 0.561 121.145 120.570 0.023 0.000 2.545 38 I HA 0.373 4.543 4.170 -0.000 0.000 0.292 38 I C -0.005 176.131 176.117 0.032 0.000 1.040 38 I CA -0.718 60.603 61.300 0.036 0.000 1.068 38 I CB 2.248 40.283 38.000 0.060 0.000 1.251 38 I HN -0.466 nan 8.210 nan 0.000 0.424 39 R N 1.872 122.383 120.500 0.019 0.000 2.854 39 R HA 0.394 4.734 4.340 -0.000 0.000 0.271 39 R C -0.746 175.543 176.300 -0.019 0.000 0.996 39 R CA -1.190 54.911 56.100 0.003 0.000 0.961 39 R CB 1.577 31.875 30.300 -0.003 0.000 1.182 39 R HN 0.504 nan 8.270 nan 0.000 0.479 40 H N 0.976 119.957 119.070 -0.149 0.000 3.046 40 H HA -0.035 4.521 4.556 -0.000 0.000 0.303 40 H C -0.827 174.435 175.328 -0.110 0.000 1.002 40 H CA 0.434 56.371 56.048 -0.185 0.000 1.460 40 H CB 0.340 29.989 29.762 -0.187 0.000 1.493 40 H HN 0.304 nan 8.280 nan 0.000 0.559 41 D N 7.369 127.484 120.400 -0.474 0.000 2.473 41 D HA 0.141 4.781 4.640 -0.000 0.000 0.226 41 D C -1.726 174.222 176.300 -0.587 0.000 1.089 41 D CA -2.502 51.249 54.000 -0.415 0.000 0.883 41 D CB 1.238 41.931 40.800 -0.178 0.000 1.029 41 D HN 0.433 nan 8.370 nan 0.000 0.517 42 P HA -0.174 nan 4.420 nan 0.000 0.222 42 P C 1.017 178.226 177.300 -0.152 0.000 1.142 42 P CA 0.762 63.630 63.100 -0.386 0.000 0.788 42 P CB 0.196 31.778 31.700 -0.196 0.000 0.767 43 S N -1.107 114.516 115.700 -0.129 0.000 2.470 43 S HA 0.012 4.482 4.470 -0.000 0.000 0.225 43 S C 1.073 175.665 174.600 -0.013 0.000 1.006 43 S CA -0.156 58.014 58.200 -0.049 0.000 0.934 43 S CB -1.124 62.056 63.200 -0.034 0.000 0.778 43 S HN 0.061 nan 8.310 nan 0.000 0.517 44 L N 2.897 124.104 121.223 -0.026 0.000 2.513 44 L HA 0.173 4.513 4.340 -0.000 0.000 0.272 44 L C 0.388 177.317 176.870 0.098 0.000 1.187 44 L CA -0.218 54.654 54.840 0.055 0.000 0.895 44 L CB 0.352 42.417 42.059 0.010 0.000 1.147 44 L HN 0.320 nan 8.230 nan 0.000 0.483 45 Q N 4.290 124.181 119.800 0.153 0.000 2.260 45 Q HA 0.423 4.763 4.340 -0.000 0.000 0.238 45 Q C -2.095 174.038 176.000 0.220 0.000 0.948 45 Q CA -2.031 53.853 55.803 0.135 0.000 0.895 45 Q CB 0.569 29.362 28.738 0.092 0.000 1.218 45 Q HN 0.332 nan 8.270 nan 0.000 0.470 46 P HA 0.062 nan 4.420 nan 0.000 0.271 46 P C -0.676 176.661 177.300 0.062 0.000 1.233 46 P CA -0.174 62.964 63.100 0.063 0.000 0.789 46 P CB 0.365 32.020 31.700 -0.075 0.000 0.951 47 W N -0.077 121.185 121.300 -0.063 0.000 2.719 47 W HA 0.699 5.359 4.660 -0.000 0.000 0.352 47 W C -1.029 175.413 176.519 -0.128 0.000 1.085 47 W CA -1.063 56.188 57.345 -0.158 0.000 1.187 47 W CB 0.879 30.148 29.460 -0.318 0.000 1.417 47 W HN 0.486 nan 8.180 nan 0.000 0.557 48 S N 0.800 116.637 115.700 0.227 0.000 2.579 48 S HA 0.731 5.201 4.470 -0.000 0.000 0.272 48 S C -1.037 173.662 174.600 0.166 0.000 1.141 48 S CA -0.732 57.530 58.200 0.103 0.000 0.843 48 S CB 1.489 64.665 63.200 -0.040 0.000 1.122 48 S HN 1.183 nan 8.310 nan 0.000 0.468 49 V N -0.726 119.223 119.914 0.059 0.000 2.823 49 V HA 0.966 5.086 4.120 -0.000 0.000 0.312 49 V C -0.339 175.640 176.094 -0.192 0.000 1.072 49 V CA -0.329 61.878 62.300 -0.155 0.000 0.937 49 V CB 1.652 33.138 31.823 -0.562 0.000 1.013 49 V HN 1.438 nan 8.190 nan 0.000 0.430 50 S N 3.219 118.851 115.700 -0.112 0.000 2.252 50 S HA 0.541 5.011 4.470 -0.000 0.000 0.187 50 S C -0.810 173.872 174.600 0.138 0.000 1.587 50 S CA -0.537 57.653 58.200 -0.017 0.000 1.215 50 S CB -0.408 62.803 63.200 0.017 0.000 1.085 50 S HN 0.756 nan 8.310 nan 0.000 0.466 51 Y N 1.271 121.565 120.300 -0.009 0.000 2.310 51 Y HA 0.428 4.978 4.550 -0.000 0.000 0.326 51 Y C 0.377 176.267 175.900 -0.017 0.000 1.151 51 Y CA -1.127 56.952 58.100 -0.034 0.000 1.195 51 Y CB 1.007 39.416 38.460 -0.086 0.000 1.210 51 Y HN 0.469 nan 8.280 nan 0.000 0.483 52 D N 1.743 122.239 120.400 0.161 0.000 2.392 52 D HA 0.168 4.808 4.640 -0.000 0.000 0.228 52 D C 0.910 177.291 176.300 0.134 0.000 1.074 52 D CA -0.372 53.696 54.000 0.114 0.000 0.838 52 D CB 1.547 42.403 40.800 0.093 0.000 1.067 52 D HN 0.804 nan 8.370 nan 0.000 0.511 53 G N 2.794 111.662 108.800 0.114 0.000 2.485 53 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.221 53 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.221 53 G C 1.276 176.267 174.900 0.151 0.000 1.115 53 G CA 0.654 45.835 45.100 0.136 0.000 0.751 53 G HN 0.585 nan 8.290 nan 0.000 0.567 54 G N 0.431 109.297 108.800 0.110 0.000 2.776 54 G HA2 0.049 4.009 3.960 -0.000 0.000 0.209 54 G HA3 0.049 4.009 3.960 -0.000 0.000 0.209 54 G C 1.866 176.832 174.900 0.109 0.000 1.145 54 G CA 1.231 46.386 45.100 0.091 0.000 0.791 54 G HN 0.642 nan 8.290 nan 0.000 0.530 55 S N -0.240 115.556 115.700 0.161 0.000 2.528 55 S HA 0.513 4.983 4.470 -0.000 0.000 0.219 55 S C 1.347 176.077 174.600 0.216 0.000 0.985 55 S CA 0.359 58.664 58.200 0.176 0.000 0.914 55 S CB 0.143 63.445 63.200 0.171 0.000 0.776 55 S HN 0.501 nan 8.310 nan 0.000 0.526 56 A N 1.566 124.514 122.820 0.214 0.000 2.511 56 A HA 0.433 4.753 4.320 -0.000 0.000 0.242 56 A C 0.880 178.414 177.584 -0.082 0.000 1.069 56 A CA -0.186 51.805 52.037 -0.075 0.000 0.763 56 A CB 0.309 19.345 19.000 0.060 0.000 1.001 56 A HN 0.549 nan 8.150 nan 0.000 0.498 57 K N 0.194 120.491 120.400 -0.171 0.000 2.354 57 K HA 0.188 4.508 4.320 -0.000 0.000 0.210 57 K C 0.363 176.932 176.600 -0.051 0.000 1.184 57 K CA 1.158 57.396 56.287 -0.081 0.000 0.880 57 K CB 0.445 32.904 32.500 -0.069 0.000 1.328 57 K HN 0.858 nan 8.250 nan 0.000 0.466 58 T N -1.375 113.116 114.554 -0.104 0.000 2.864 58 T HA 0.617 4.967 4.350 -0.000 0.000 0.299 58 T C -1.200 173.385 174.700 -0.193 0.000 1.166 58 T CA -0.818 61.231 62.100 -0.084 0.000 1.007 58 T CB 1.784 70.595 68.868 -0.094 0.000 1.219 58 T HN 0.115 nan 8.240 nan 0.000 0.506 59 I N 1.906 122.359 120.570 -0.196 0.000 2.545 59 I HA 0.732 4.902 4.170 -0.000 0.000 0.292 59 I C -1.915 174.074 176.117 -0.213 0.000 1.040 59 I CA -1.523 59.576 61.300 -0.335 0.000 1.068 59 I CB 1.555 39.261 38.000 -0.490 0.000 1.251 59 I HN 0.916 nan 8.210 nan 0.000 0.424 60 L N 5.182 126.288 121.223 -0.195 0.000 2.479 60 L HA 0.676 5.016 4.340 -0.000 0.000 0.255 60 L C -1.478 175.324 176.870 -0.112 0.000 1.026 60 L CA -0.630 54.127 54.840 -0.139 0.000 0.842 60 L CB 1.595 43.579 42.059 -0.124 0.000 1.444 60 L HN 0.526 nan 8.230 nan 0.000 0.409 61 N N 1.395 120.035 118.700 -0.101 0.000 2.518 61 N HA 0.290 5.030 4.740 -0.000 0.000 0.254 61 N C -0.695 174.738 175.510 -0.128 0.000 0.979 61 N CA -0.338 52.661 53.050 -0.084 0.000 0.930 61 N CB 1.019 39.467 38.487 -0.066 0.000 1.152 61 N HN 0.882 nan 8.380 nan 0.000 0.505 62 N N 3.040 121.628 118.700 -0.186 0.000 2.268 62 N HA 0.166 4.906 4.740 -0.000 0.000 0.204 62 N C 1.017 176.213 175.510 -0.524 0.000 1.124 62 N CA 0.396 53.266 53.050 -0.301 0.000 0.838 62 N CB 0.034 38.337 38.487 -0.307 0.000 0.994 62 N HN 0.700 nan 8.380 nan 0.000 0.489 63 G N 0.681 109.261 108.800 -0.368 0.000 2.217 63 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.246 63 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.246 63 G C 0.301 175.023 174.900 -0.296 0.000 0.990 63 G CA 0.475 45.384 45.100 -0.318 0.000 0.627 63 G HN 0.698 nan 8.290 nan 0.000 0.522 64 H N -0.987 118.007 119.070 -0.126 0.000 3.007 64 H HA 0.523 5.079 4.556 0.000 0.000 0.251 64 H C 0.411 175.718 175.328 -0.034 0.000 1.188 64 H CA 0.753 56.746 56.048 -0.092 0.000 1.017 64 H CB 0.247 29.851 29.762 -0.264 0.000 1.805 64 H HN 0.606 nan 8.280 nan 0.000 0.659 65 T N 0.974 115.528 114.554 0.000 0.000 2.632 65 T HA 0.311 4.661 4.350 -0.000 0.000 0.290 65 T C -1.382 173.423 174.700 0.175 0.000 1.899 65 T CA -0.098 62.063 62.100 0.103 0.000 0.946 65 T CB 0.658 69.544 68.868 0.029 0.000 2.024 65 T HN 0.473 nan 8.240 nan 0.000 0.471 66 C N 2.141 121.631 119.300 0.317 0.000 2.322 66 C HA 0.946 5.406 4.460 -0.000 0.000 0.324 66 C C -0.152 174.933 174.990 0.159 0.000 1.284 66 C CA -0.910 58.225 59.018 0.196 0.000 1.606 66 C CB 0.062 27.939 27.740 0.229 0.000 2.251 66 C HN 1.018 nan 8.230 nan 0.000 0.502 67 R N 2.591 123.088 120.500 -0.006 0.000 2.621 67 R HA 0.747 5.087 4.340 -0.000 0.000 0.292 67 R C -1.714 174.380 176.300 -0.343 0.000 0.969 67 R CA -0.415 55.621 56.100 -0.107 0.000 0.887 67 R CB 1.960 32.231 30.300 -0.049 0.000 1.180 67 R HN 0.747 nan 8.270 nan 0.000 0.450 68 V N 4.613 124.122 119.914 -0.674 0.000 2.427 68 V HA 0.386 4.506 4.120 -0.000 0.000 0.286 68 V C -0.295 175.482 176.094 -0.529 0.000 1.034 68 V CA -0.666 61.148 62.300 -0.810 0.000 0.893 68 V CB 1.728 32.732 31.823 -1.364 0.000 0.982 68 V HN 0.499 nan 8.190 nan 0.000 0.452 69 V N 5.414 125.042 119.914 -0.477 0.000 2.459 69 V HA 0.569 4.689 4.120 -0.000 0.000 0.295 69 V C -0.585 175.258 176.094 -0.419 0.000 1.029 69 V CA -0.489 61.641 62.300 -0.283 0.000 0.874 69 V CB 1.422 33.143 31.823 -0.169 0.000 0.985 69 V HN 0.645 nan 8.190 nan 0.000 0.438 70 F N 1.219 121.146 119.950 -0.039 0.000 2.523 70 F HA 0.460 4.987 4.527 -0.000 0.000 0.329 70 F C 0.351 176.138 175.800 -0.022 0.000 1.061 70 F CA -1.131 56.858 58.000 -0.019 0.000 0.967 70 F CB 1.034 40.007 39.000 -0.044 0.000 1.218 70 F HN 0.457 nan 8.300 nan 0.000 0.480 71 D N 1.486 121.972 120.400 0.144 0.000 2.346 71 D HA 0.077 4.717 4.640 -0.000 0.000 0.260 71 D C -0.141 176.170 176.300 0.018 0.000 1.252 71 D CA -0.087 53.950 54.000 0.061 0.000 0.895 71 D CB 0.267 41.085 40.800 0.029 0.000 1.097 71 D HN 0.535 nan 8.370 nan 0.000 0.489 72 D N 1.187 121.629 120.400 0.070 0.000 2.593 72 D HA -0.041 4.599 4.640 -0.000 0.000 0.241 72 D C 1.062 177.457 176.300 0.158 0.000 1.257 72 D CA -0.183 53.873 54.000 0.093 0.000 0.828 72 D CB -0.436 40.534 40.800 0.283 0.000 1.049 72 D HN 0.320 nan 8.370 nan 0.000 0.490 73 T N -2.508 112.111 114.554 0.109 0.000 3.072 73 T HA 0.043 4.393 4.350 -0.000 0.000 0.266 73 T C 0.621 175.486 174.700 0.275 0.000 1.127 73 T CA 0.703 62.925 62.100 0.204 0.000 1.107 73 T CB -0.742 68.255 68.868 0.215 0.000 0.910 73 T HN 0.461 nan 8.240 nan 0.000 0.513 74 Y N -1.809 118.539 120.300 0.079 0.000 2.764 74 Y HA 0.618 5.168 4.550 0.000 0.000 0.331 74 Y C -1.763 174.132 175.900 -0.008 0.000 1.280 74 Y CA -1.927 56.193 58.100 0.033 0.000 1.065 74 Y CB 0.302 38.782 38.460 0.034 0.000 1.319 74 Y HN -0.280 nan 8.280 nan 0.000 0.453 75 D N 2.147 122.620 120.400 0.122 0.000 2.398 75 D HA 0.251 4.891 4.640 -0.000 0.000 0.250 75 D C 0.265 176.533 176.300 -0.053 0.000 1.287 75 D CA 0.287 54.278 54.000 -0.016 0.000 0.992 75 D CB 0.695 41.510 40.800 0.025 0.000 1.071 75 D HN 0.585 nan 8.370 nan 0.000 0.514 76 R N 0.464 120.813 120.500 -0.252 0.000 2.049 76 R HA 0.154 4.494 4.340 -0.000 0.000 0.202 76 R C 0.322 176.603 176.300 -0.032 0.000 1.306 76 R CA 0.009 55.992 56.100 -0.195 0.000 1.107 76 R CB 0.231 30.316 30.300 -0.358 0.000 0.996 76 R HN 0.048 nan 8.270 nan 0.000 0.469 77 S N 1.671 117.350 115.700 -0.035 0.000 2.448 77 S HA 0.420 4.890 4.470 -0.000 0.000 0.320 77 S C -0.448 174.248 174.600 0.161 0.000 1.071 77 S CA -0.427 57.823 58.200 0.083 0.000 1.113 77 S CB 1.149 64.304 63.200 -0.075 0.000 0.972 77 S HN 0.103 nan 8.310 nan 0.000 0.465 78 M N 3.116 122.859 119.600 0.238 0.000 2.598 78 M HA 0.574 5.054 4.480 -0.000 0.000 0.317 78 M C -0.846 175.586 176.300 0.220 0.000 1.179 78 M CA -1.102 54.311 55.300 0.187 0.000 0.936 78 M CB 1.352 34.003 32.600 0.085 0.000 1.713 78 M HN 0.512 nan 8.290 nan 0.000 0.460 79 L N 3.551 124.863 121.223 0.149 0.000 2.356 79 L HA 0.754 5.094 4.340 -0.000 0.000 0.277 79 L C -0.674 176.180 176.870 -0.027 0.000 0.996 79 L CA -0.087 54.744 54.840 -0.015 0.000 0.822 79 L CB 1.142 42.985 42.059 -0.360 0.000 1.256 79 L HN 0.832 nan 8.230 nan 0.000 0.413 80 R N 3.265 123.758 120.500 -0.011 0.000 2.855 80 R HA 0.969 5.309 4.340 -0.000 0.000 0.266 80 R C 0.078 176.385 176.300 0.011 0.000 1.034 80 R CA -0.536 55.565 56.100 0.000 0.000 0.944 80 R CB 0.941 31.256 30.300 0.025 0.000 1.219 80 R HN 1.047 nan 8.270 nan 0.000 0.474 81 G N -0.150 108.653 108.800 0.005 0.000 2.525 81 G HA2 0.156 4.116 3.960 -0.000 0.000 0.248 81 G HA3 0.156 4.116 3.960 -0.000 0.000 0.248 81 G C 0.555 175.451 174.900 -0.006 0.000 1.238 81 G CA 0.180 45.294 45.100 0.023 0.000 0.926 81 G HN 1.766 nan 8.290 nan 0.000 0.574 82 G N -0.596 108.238 108.800 0.057 0.000 2.574 82 G HA2 0.014 3.974 3.960 -0.000 0.000 0.282 82 G HA3 0.014 3.974 3.960 -0.000 0.000 0.282 82 G C -0.496 174.435 174.900 0.052 0.000 1.257 82 G CA 1.506 46.621 45.100 0.024 0.000 0.956 82 G HN 1.570 nan 8.290 nan 0.000 0.560 83 P HA 0.243 nan 4.420 nan 0.000 0.257 83 P C 0.676 177.963 177.300 -0.021 0.000 1.281 83 P CA 0.055 63.179 63.100 0.040 0.000 0.826 83 P CB -0.068 31.680 31.700 0.080 0.000 1.237 84 L N 2.249 123.418 121.223 -0.091 0.000 2.426 84 L HA 0.183 4.523 4.340 -0.000 0.000 0.271 84 L C -0.472 176.416 176.870 0.029 0.000 1.169 84 L CA -1.600 53.179 54.840 -0.102 0.000 0.836 84 L CB 0.122 42.007 42.059 -0.290 0.000 1.112 84 L HN -0.148 nan 8.230 nan 0.000 0.465 85 P HA 0.072 nan 4.420 nan 0.000 0.233 85 P C 0.415 177.770 177.300 0.090 0.000 1.167 85 P CA 0.533 63.692 63.100 0.098 0.000 0.770 85 P CB 0.636 32.403 31.700 0.111 0.000 0.837 86 G N -0.250 108.640 108.800 0.150 0.000 2.340 86 G HA2 0.381 4.341 3.960 -0.000 0.000 0.299 86 G HA3 0.381 4.341 3.960 -0.000 0.000 0.299 86 G C -3.476 171.540 174.900 0.193 0.000 1.291 86 G CA -0.821 44.343 45.100 0.105 0.000 0.841 86 G HN -0.273 nan 8.290 nan 0.000 0.500 87 P HA 0.461 nan 4.420 nan 0.000 0.278 87 P C -1.432 175.958 177.300 0.150 0.000 1.238 87 P CA -0.034 63.140 63.100 0.123 0.000 0.794 87 P CB 0.618 32.336 31.700 0.030 0.000 0.955 88 Y N 0.522 120.761 120.300 -0.102 0.000 2.485 88 Y HA 0.428 4.978 4.550 0.000 0.000 0.345 88 Y C 1.113 176.954 175.900 -0.097 0.000 0.998 88 Y CA -1.176 56.853 58.100 -0.118 0.000 1.059 88 Y CB 2.328 40.749 38.460 -0.066 0.000 1.234 88 Y HN 0.068 nan 8.280 nan 0.000 0.461 89 R N 2.439 122.835 120.500 -0.174 0.000 2.265 89 R HA 0.270 4.610 4.340 -0.000 0.000 0.314 89 R C -1.031 175.253 176.300 -0.028 0.000 1.053 89 R CA -0.871 55.104 56.100 -0.208 0.000 0.931 89 R CB 0.910 30.873 30.300 -0.561 0.000 1.024 89 R HN 0.427 nan 8.270 nan 0.000 0.457 90 L N 3.403 124.618 121.223 -0.014 0.000 2.462 90 L HA 0.060 4.400 4.340 -0.000 0.000 0.272 90 L C 1.143 177.933 176.870 -0.134 0.000 1.166 90 L CA 0.887 55.566 54.840 -0.268 0.000 0.880 90 L CB 0.486 42.181 42.059 -0.608 0.000 1.142 90 L HN 0.657 nan 8.230 nan 0.000 0.473 91 R N 2.300 122.775 120.500 -0.042 0.000 2.194 91 R HA 0.240 4.580 4.340 -0.000 0.000 0.194 91 R C -0.570 175.844 176.300 0.190 0.000 0.985 91 R CA 0.614 56.792 56.100 0.129 0.000 1.104 91 R CB 0.465 30.869 30.300 0.173 0.000 1.092 91 R HN 0.888 nan 8.270 nan 0.000 0.555 92 Q N -0.819 119.077 119.800 0.161 0.000 2.702 92 Q HA 0.301 4.641 4.340 -0.000 0.000 0.289 92 Q C -1.382 174.790 176.000 0.286 0.000 0.923 92 Q CA -1.052 54.912 55.803 0.268 0.000 0.787 92 Q CB 0.954 29.763 28.738 0.118 0.000 1.476 92 Q HN 0.124 nan 8.270 nan 0.000 0.402 93 F N -0.916 119.175 119.950 0.235 0.000 2.599 93 F HA 0.943 5.470 4.527 0.000 0.000 0.311 93 F C -0.894 174.988 175.800 0.138 0.000 1.076 93 F CA -0.714 57.355 58.000 0.115 0.000 0.937 93 F CB 1.843 40.896 39.000 0.087 0.000 1.282 93 F HN 0.984 nan 8.300 nan 0.000 0.460 94 H N 1.288 120.610 119.070 0.421 0.000 2.933 94 H HA 0.801 5.357 4.556 -0.000 0.000 0.310 94 H C -2.135 173.363 175.328 0.284 0.000 1.351 94 H CA -1.249 54.958 56.048 0.264 0.000 1.137 94 H CB 1.379 31.234 29.762 0.156 0.000 1.853 94 H HN 0.714 nan 8.280 nan 0.000 0.539 95 L N 1.061 122.510 121.223 0.377 0.000 2.350 95 L HA 0.441 4.781 4.340 -0.000 0.000 0.260 95 L C -0.442 176.500 176.870 0.120 0.000 1.015 95 L CA -0.649 54.386 54.840 0.325 0.000 0.821 95 L CB 1.989 44.392 42.059 0.572 0.000 1.370 95 L HN 0.842 nan 8.230 nan 0.000 0.416 96 H N 0.442 119.677 119.070 0.276 0.000 2.569 96 H HA 0.527 5.083 4.556 0.000 0.000 0.357 96 H C -1.208 174.304 175.328 0.307 0.000 1.153 96 H CA -0.408 55.710 56.048 0.118 0.000 1.193 96 H CB 2.512 32.361 29.762 0.145 0.000 1.602 96 H HN 0.716 nan 8.280 nan 0.000 0.523 97 W N 0.742 122.224 121.300 0.303 0.000 3.025 97 W HA 0.648 5.308 4.660 -0.000 0.000 0.343 97 W C -1.017 175.664 176.519 0.271 0.000 1.246 97 W CA -1.230 56.241 57.345 0.210 0.000 1.178 97 W CB 0.563 30.117 29.460 0.156 0.000 1.463 97 W HN 0.745 nan 8.180 nan 0.000 0.578 98 G N -0.303 108.717 108.800 0.367 0.000 3.108 98 G HA2 0.449 4.409 3.960 -0.000 0.000 0.268 98 G HA3 0.449 4.409 3.960 -0.000 0.000 0.268 98 G C 0.141 175.160 174.900 0.198 0.000 1.361 98 G CA -0.431 44.799 45.100 0.217 0.000 1.047 98 G HN 0.993 nan 8.290 nan 0.000 0.540 99 S N -1.570 114.227 115.700 0.161 0.000 2.496 99 S HA 0.223 4.693 4.470 -0.000 0.000 0.224 99 S C 1.062 175.743 174.600 0.134 0.000 0.996 99 S CA 0.864 59.194 58.200 0.216 0.000 0.927 99 S CB -0.313 63.064 63.200 0.295 0.000 0.774 99 S HN 1.367 nan 8.310 nan 0.000 0.524 100 S N -0.149 115.565 115.700 0.023 0.000 2.638 100 S HA 0.500 4.970 4.470 -0.000 0.000 0.274 100 S C -0.617 173.955 174.600 -0.046 0.000 1.157 100 S CA -0.679 57.547 58.200 0.043 0.000 0.826 100 S CB 1.026 64.313 63.200 0.145 0.000 1.139 100 S HN -0.083 nan 8.310 nan 0.000 0.474 101 D N 1.185 121.591 120.400 0.011 0.000 2.263 101 D HA -0.040 4.600 4.640 -0.000 0.000 0.208 101 D C 1.091 177.387 176.300 -0.007 0.000 0.971 101 D CA 1.601 55.602 54.000 0.002 0.000 0.867 101 D CB -0.348 40.464 40.800 0.019 0.000 0.929 101 D HN 0.808 nan 8.370 nan 0.000 0.492 102 D N -0.427 119.998 120.400 0.041 0.000 2.349 102 D HA -0.095 4.545 4.640 -0.000 0.000 0.224 102 D C 0.839 177.186 176.300 0.079 0.000 1.029 102 D CA 0.461 54.491 54.000 0.050 0.000 0.879 102 D CB -0.138 40.702 40.800 0.066 0.000 0.906 102 D HN 0.371 nan 8.370 nan 0.000 0.528 103 H N -4.371 114.642 119.070 -0.096 0.000 2.905 103 H HA 0.553 5.109 4.556 0.000 0.000 0.280 103 H C 0.456 175.687 175.328 -0.161 0.000 1.445 103 H CA -0.477 55.450 56.048 -0.201 0.000 1.165 103 H CB 1.118 30.693 29.762 -0.312 0.000 1.857 103 H HN 0.028 nan 8.280 nan 0.000 0.567 104 G N 0.207 108.745 108.800 -0.437 0.000 2.901 104 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.194 104 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.194 104 G C 0.286 175.139 174.900 -0.079 0.000 1.020 104 G CA 0.345 45.267 45.100 -0.297 0.000 0.787 104 G HN 1.142 nan 8.290 nan 0.000 0.477 105 S N 0.401 116.097 115.700 -0.006 0.000 2.589 105 S HA 0.540 5.010 4.470 -0.000 0.000 0.265 105 S C 0.932 175.589 174.600 0.095 0.000 1.342 105 S CA 0.779 59.086 58.200 0.178 0.000 1.005 105 S CB 1.780 65.210 63.200 0.383 0.000 0.909 105 S HN 0.399 nan 8.310 nan 0.000 0.555 106 E N 0.647 120.976 120.200 0.214 0.000 2.065 106 E HA 0.044 4.394 4.350 -0.000 0.000 0.191 106 E C -0.042 176.565 176.600 0.011 0.000 0.960 106 E CA 0.407 56.877 56.400 0.116 0.000 0.824 106 E CB -0.232 29.497 29.700 0.048 0.000 0.793 106 E HN 0.780 nan 8.360 nan 0.000 0.459 107 H N 0.707 119.878 119.070 0.168 0.000 2.679 107 H HA 0.144 4.700 4.556 -0.000 0.000 0.369 107 H C 0.137 175.569 175.328 0.173 0.000 1.178 107 H CA 0.588 56.721 56.048 0.142 0.000 1.419 107 H CB 0.831 30.681 29.762 0.148 0.000 1.458 107 H HN 0.045 nan 8.280 nan 0.000 0.605 108 T N -1.382 113.237 114.554 0.109 0.000 2.903 108 T HA 0.619 4.969 4.350 -0.000 0.000 0.299 108 T C -1.089 173.522 174.700 -0.149 0.000 1.093 108 T CA -1.008 61.053 62.100 -0.067 0.000 1.002 108 T CB 1.131 69.912 68.868 -0.145 0.000 1.127 108 T HN 0.295 nan 8.240 nan 0.000 0.488 109 V N 2.233 122.033 119.914 -0.191 0.000 2.443 109 V HA 0.403 4.523 4.120 -0.000 0.000 0.293 109 V C -0.517 175.472 176.094 -0.176 0.000 1.021 109 V CA -0.677 61.489 62.300 -0.224 0.000 0.848 109 V CB 0.930 32.677 31.823 -0.127 0.000 0.998 109 V HN 1.121 nan 8.190 nan 0.000 0.424 110 D N 4.407 124.689 120.400 -0.197 0.000 2.708 110 D HA -0.193 4.447 4.640 -0.000 0.000 0.236 110 D C 1.385 177.642 176.300 -0.071 0.000 1.146 110 D CA 1.993 55.952 54.000 -0.069 0.000 0.662 110 D CB -1.067 39.726 40.800 -0.011 0.000 1.059 110 D HN 1.399 nan 8.370 nan 0.000 0.428 111 G N -2.522 106.206 108.800 -0.120 0.000 2.253 111 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.251 111 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.251 111 G C 0.496 175.299 174.900 -0.161 0.000 0.998 111 G CA 0.193 45.230 45.100 -0.105 0.000 0.621 111 G HN 0.672 nan 8.290 nan 0.000 0.524 112 V N 2.069 121.860 119.914 -0.205 0.000 2.572 112 V HA 0.414 4.534 4.120 -0.000 0.000 0.291 112 V C 0.638 176.488 176.094 -0.408 0.000 1.039 112 V CA 0.348 62.454 62.300 -0.322 0.000 1.055 112 V CB 1.319 32.907 31.823 -0.393 0.000 0.969 112 V HN 0.362 nan 8.190 nan 0.000 0.482 113 K N 4.005 124.147 120.400 -0.431 0.000 2.259 113 K HA 0.595 4.915 4.320 -0.000 0.000 0.249 113 K C -1.380 174.928 176.600 -0.487 0.000 0.942 113 K CA -0.654 55.419 56.287 -0.356 0.000 0.816 113 K CB 2.086 34.441 32.500 -0.241 0.000 1.155 113 K HN 0.490 nan 8.250 nan 0.000 0.428 114 Y N -0.482 119.682 120.300 -0.227 0.000 2.618 114 Y HA 0.275 4.825 4.550 0.000 0.000 0.326 114 Y C 1.337 177.201 175.900 -0.061 0.000 1.168 114 Y CA -0.486 57.532 58.100 -0.138 0.000 1.269 114 Y CB 1.041 39.427 38.460 -0.123 0.000 1.388 114 Y HN 0.749 nan 8.280 nan 0.000 0.528 115 A N 0.425 123.339 122.820 0.156 0.000 2.015 115 A HA 0.415 4.735 4.320 -0.000 0.000 0.219 115 A C 0.711 178.380 177.584 0.142 0.000 1.163 115 A CA 1.551 53.639 52.037 0.086 0.000 0.646 115 A CB -0.550 18.498 19.000 0.081 0.000 0.806 115 A HN 0.784 nan 8.150 nan 0.000 0.448 116 A N -1.721 121.229 122.820 0.216 0.000 2.566 116 A HA 0.647 4.967 4.320 -0.000 0.000 0.290 116 A C -1.115 176.637 177.584 0.279 0.000 1.071 116 A CA -0.334 51.865 52.037 0.269 0.000 0.658 116 A CB 0.614 19.786 19.000 0.287 0.000 1.285 116 A HN 0.178 nan 8.150 nan 0.000 0.427 117 E N 0.064 120.418 120.200 0.258 0.000 2.278 117 E HA 0.504 4.854 4.350 -0.000 0.000 0.272 117 E C -1.952 174.652 176.600 0.007 0.000 0.890 117 E CA -0.645 55.843 56.400 0.146 0.000 0.770 117 E CB 1.735 31.542 29.700 0.179 0.000 1.212 117 E HN 0.722 nan 8.360 nan 0.000 0.415 118 L N 4.837 126.045 121.223 -0.025 0.000 2.275 118 L HA 0.414 4.754 4.340 -0.000 0.000 0.288 118 L C -1.473 175.416 176.870 0.031 0.000 1.046 118 L CA -0.037 54.789 54.840 -0.022 0.000 0.805 118 L CB 0.806 42.857 42.059 -0.013 0.000 1.193 118 L HN 0.615 nan 8.230 nan 0.000 0.426 119 H N 5.331 124.386 119.070 -0.025 0.000 2.589 119 H HA 0.506 5.062 4.556 -0.000 0.000 0.335 119 H C -1.134 174.141 175.328 -0.087 0.000 1.019 119 H CA -0.928 55.077 56.048 -0.071 0.000 1.213 119 H CB 1.540 31.240 29.762 -0.102 0.000 1.472 119 H HN 0.469 nan 8.280 nan 0.000 0.508 120 L N 4.296 125.590 121.223 0.119 0.000 2.265 120 L HA 0.282 4.622 4.340 -0.000 0.000 0.289 120 L C -0.462 176.408 176.870 -0.000 0.000 1.033 120 L CA -0.575 54.322 54.840 0.095 0.000 0.814 120 L CB 1.360 43.520 42.059 0.167 0.000 1.203 120 L HN 0.375 nan 8.230 nan 0.000 0.423 121 V N 3.169 123.054 119.914 -0.049 0.000 2.370 121 V HA 0.414 4.534 4.120 -0.000 0.000 0.279 121 V C -0.432 175.607 176.094 -0.092 0.000 1.029 121 V CA -0.615 61.707 62.300 0.037 0.000 0.870 121 V CB 0.889 32.851 31.823 0.233 0.000 0.984 121 V HN 0.681 nan 8.190 nan 0.000 0.451 122 H N 3.556 122.733 119.070 0.178 0.000 2.731 122 H HA 0.749 5.305 4.556 -0.000 0.000 0.368 122 H C -0.645 174.992 175.328 0.515 0.000 1.168 122 H CA -0.785 55.422 56.048 0.264 0.000 1.181 122 H CB 1.694 31.548 29.762 0.153 0.000 1.743 122 H HN 0.760 nan 8.280 nan 0.000 0.547 123 W N 0.369 121.925 121.300 0.426 0.000 3.083 123 W HA 0.426 5.086 4.660 -0.000 0.000 0.333 123 W C -1.281 175.207 176.519 -0.051 0.000 1.217 123 W CA -0.820 56.717 57.345 0.320 0.000 1.170 123 W CB 1.298 30.981 29.460 0.371 0.000 1.437 123 W HN 0.435 nan 8.180 nan 0.000 0.557 124 N N 2.824 121.398 118.700 -0.210 0.000 2.408 124 N HA 0.265 5.005 4.740 -0.000 0.000 0.257 124 N C -1.767 173.559 175.510 -0.305 0.000 1.064 124 N CA -2.091 50.491 53.050 -0.780 0.000 0.952 124 N CB 1.739 39.648 38.487 -0.963 0.000 1.093 124 N HN 0.036 nan 8.380 nan 0.000 0.490 125 P HA -0.105 nan 4.420 nan 0.000 0.228 125 P C 1.033 178.251 177.300 -0.136 0.000 1.151 125 P CA 0.894 63.807 63.100 -0.311 0.000 0.770 125 P CB 0.308 31.792 31.700 -0.361 0.000 0.786 126 K N -0.490 119.714 120.400 -0.328 0.000 2.209 126 K HA -0.151 4.169 4.320 -0.000 0.000 0.204 126 K C 0.856 177.281 176.600 -0.292 0.000 1.048 126 K CA 1.252 57.306 56.287 -0.389 0.000 0.940 126 K CB -0.299 31.801 32.500 -0.666 0.000 0.729 126 K HN 0.233 nan 8.250 nan 0.000 0.451 127 Y N 0.397 120.747 120.300 0.085 0.000 2.468 127 Y HA 0.128 4.678 4.550 -0.000 0.000 0.268 127 Y C 0.731 176.719 175.900 0.147 0.000 1.177 127 Y CA -0.594 57.567 58.100 0.101 0.000 1.265 127 Y CB 0.349 38.859 38.460 0.083 0.000 1.103 127 Y HN 0.156 nan 8.280 nan 0.000 0.522 128 N N -0.625 118.259 118.700 0.306 0.000 1.710 128 N HA -0.196 4.544 4.740 -0.000 0.000 0.213 128 N C 0.540 176.261 175.510 0.352 0.000 1.023 128 N CA 2.026 55.240 53.050 0.275 0.000 4.075 128 N CB -1.243 37.342 38.487 0.162 0.000 0.686 128 N HN 0.424 nan 8.380 nan 0.000 0.276 129 T N -2.810 111.849 114.554 0.175 0.000 2.901 129 T HA 0.600 4.950 4.350 -0.000 0.000 0.293 129 T C 0.681 174.982 174.700 -0.666 0.000 1.084 129 T CA -0.212 61.780 62.100 -0.181 0.000 1.008 129 T CB 1.778 70.587 68.868 -0.099 0.000 1.170 129 T HN 0.110 nan 8.240 nan 0.000 0.509 130 F N 1.406 120.498 119.950 -1.430 0.000 2.126 130 F HA 0.046 4.573 4.527 -0.000 0.000 0.299 130 F C 2.464 177.983 175.800 -0.470 0.000 1.096 130 F CA 1.752 59.022 58.000 -1.218 0.000 1.255 130 F CB -0.089 38.221 39.000 -1.150 0.000 0.997 130 F HN 0.700 nan 8.300 nan 0.000 0.479 131 K N 0.360 120.568 120.400 -0.320 0.000 2.063 131 K HA -0.227 4.093 4.320 -0.000 0.000 0.208 131 K C 1.948 178.391 176.600 -0.261 0.000 1.048 131 K CA 2.103 58.227 56.287 -0.270 0.000 0.928 131 K CB -0.209 32.224 32.500 -0.112 0.000 0.713 131 K HN 0.440 nan 8.250 nan 0.000 0.442 132 E N -0.383 119.704 120.200 -0.188 0.000 2.152 132 E HA -0.124 4.226 4.350 -0.000 0.000 0.192 132 E C 1.902 178.402 176.600 -0.168 0.000 0.983 132 E CA 0.712 57.038 56.400 -0.124 0.000 0.818 132 E CB -0.027 29.659 29.700 -0.024 0.000 0.758 132 E HN 0.394 nan 8.360 nan 0.000 0.467 133 A N 1.403 124.125 122.820 -0.164 0.000 2.019 133 A HA -0.142 4.178 4.320 -0.000 0.000 0.219 133 A C 2.133 179.571 177.584 -0.242 0.000 1.164 133 A CA 0.868 52.835 52.037 -0.117 0.000 0.644 133 A CB -0.592 18.462 19.000 0.089 0.000 0.805 133 A HN 0.154 nan 8.150 nan 0.000 0.449 134 L N -1.049 119.967 121.223 -0.344 0.000 2.353 134 L HA -0.134 4.206 4.340 -0.000 0.000 0.220 134 L C 1.712 178.476 176.870 -0.177 0.000 1.133 134 L CA 1.140 55.814 54.840 -0.277 0.000 0.798 134 L CB -0.271 41.581 42.059 -0.346 0.000 0.922 134 L HN 0.330 nan 8.230 nan 0.000 0.445 135 K N -0.450 119.830 120.400 -0.199 0.000 2.410 135 K HA 0.128 4.448 4.320 -0.000 0.000 0.200 135 K C -0.061 176.416 176.600 -0.204 0.000 1.023 135 K CA 0.009 56.197 56.287 -0.165 0.000 1.149 135 K CB 0.389 32.804 32.500 -0.143 0.000 0.859 135 K HN 0.203 nan 8.250 nan 0.000 0.514 136 Q N 0.496 120.136 119.800 -0.267 0.000 2.353 136 Q HA 0.163 4.503 4.340 -0.000 0.000 0.268 136 Q C 0.579 176.500 176.000 -0.133 0.000 1.045 136 Q CA -0.307 55.314 55.803 -0.303 0.000 0.811 136 Q CB 2.016 30.310 28.738 -0.741 0.000 1.305 136 Q HN 0.210 nan 8.270 nan 0.000 0.447 137 R N 0.731 121.193 120.500 -0.063 0.000 2.200 137 R HA -0.136 4.204 4.340 -0.000 0.000 0.234 137 R C 0.073 176.387 176.300 0.023 0.000 1.127 137 R CA 2.004 58.101 56.100 -0.005 0.000 0.989 137 R CB 0.045 30.356 30.300 0.019 0.000 0.869 137 R HN 0.434 nan 8.270 nan 0.000 0.459 138 D N -0.653 119.789 120.400 0.070 0.000 2.623 138 D HA 0.111 4.751 4.640 -0.000 0.000 0.252 138 D C 1.171 177.664 176.300 0.321 0.000 1.294 138 D CA -0.070 54.027 54.000 0.161 0.000 0.824 138 D CB 0.369 41.291 40.800 0.204 0.000 1.070 138 D HN 0.223 nan 8.370 nan 0.000 0.487 139 G N 0.305 109.218 108.800 0.190 0.000 2.408 139 G HA2 0.019 3.979 3.960 -0.000 0.000 0.217 139 G HA3 0.019 3.979 3.960 -0.000 0.000 0.217 139 G C 0.450 175.591 174.900 0.403 0.000 1.150 139 G CA 0.479 45.745 45.100 0.276 0.000 0.776 139 G HN 0.276 nan 8.290 nan 0.000 0.542 140 I N 0.364 121.100 120.570 0.275 0.000 2.530 140 I HA 0.659 4.829 4.170 -0.000 0.000 0.297 140 I C -0.021 176.139 176.117 0.072 0.000 1.011 140 I CA -1.165 60.301 61.300 0.276 0.000 1.107 140 I CB 2.200 40.276 38.000 0.127 0.000 1.285 140 I HN 0.079 nan 8.210 nan 0.000 0.436 141 A N 5.630 128.477 122.820 0.045 0.000 2.330 141 A HA 0.850 5.170 4.320 -0.000 0.000 0.313 141 A C -1.287 176.148 177.584 -0.249 0.000 1.124 141 A CA -0.549 51.302 52.037 -0.311 0.000 0.774 141 A CB 1.228 19.831 19.000 -0.662 0.000 1.198 141 A HN 0.403 nan 8.150 nan 0.000 0.465 142 V N 3.825 123.436 119.914 -0.506 0.000 2.540 142 V HA 0.351 4.471 4.120 -0.000 0.000 0.302 142 V C -0.267 175.598 176.094 -0.380 0.000 1.035 142 V CA -0.288 61.738 62.300 -0.457 0.000 0.873 142 V CB 1.702 32.937 31.823 -0.980 0.000 0.992 142 V HN 0.777 nan 8.190 nan 0.000 0.428 143 I N 4.449 124.885 120.570 -0.223 0.000 2.294 143 I HA 0.352 4.522 4.170 -0.000 0.000 0.295 143 I C 1.049 177.098 176.117 -0.113 0.000 1.098 143 I CA 0.150 61.268 61.300 -0.303 0.000 1.277 143 I CB 0.862 38.600 38.000 -0.437 0.000 1.434 143 I HN 0.738 nan 8.210 nan 0.000 0.498 144 G N 7.890 116.668 108.800 -0.036 0.000 2.333 144 G HA2 0.632 4.592 3.960 -0.000 0.000 0.290 144 G HA3 0.632 4.592 3.960 -0.000 0.000 0.290 144 G C -0.447 174.346 174.900 -0.177 0.000 1.150 144 G CA -0.362 44.793 45.100 0.091 0.000 0.895 144 G HN 0.540 nan 8.290 nan 0.000 0.444 145 I N 2.158 122.634 120.570 -0.157 0.000 2.436 145 I HA 0.311 4.481 4.170 -0.000 0.000 0.289 145 I C -0.634 175.352 176.117 -0.218 0.000 1.010 145 I CA -0.725 60.437 61.300 -0.230 0.000 1.098 145 I CB 1.845 39.769 38.000 -0.128 0.000 1.266 145 I HN 0.232 nan 8.210 nan 0.000 0.434 146 F N 5.783 125.641 119.950 -0.153 0.000 2.410 146 F HA 0.350 4.877 4.527 0.000 0.000 0.334 146 F C 0.036 175.709 175.800 -0.212 0.000 1.134 146 F CA -0.337 57.498 58.000 -0.275 0.000 1.227 146 F CB 0.546 39.032 39.000 -0.857 0.000 1.194 146 F HN 0.177 nan 8.300 nan 0.000 0.571 147 L N 3.060 124.352 121.223 0.114 0.000 2.325 147 L HA 0.402 4.742 4.340 -0.000 0.000 0.281 147 L C -0.212 176.740 176.870 0.137 0.000 1.004 147 L CA -0.559 54.305 54.840 0.041 0.000 0.823 147 L CB 1.440 43.486 42.059 -0.020 0.000 1.236 147 L HN 0.591 nan 8.230 nan 0.000 0.415 148 K N 3.022 123.491 120.400 0.116 0.000 2.238 148 K HA 0.677 4.997 4.320 -0.000 0.000 0.239 148 K C -0.828 175.812 176.600 0.068 0.000 0.987 148 K CA -0.877 55.510 56.287 0.168 0.000 0.857 148 K CB 1.911 34.542 32.500 0.218 0.000 1.154 148 K HN 0.187 nan 8.250 nan 0.000 0.439 149 I N 1.659 122.257 120.570 0.047 0.000 2.395 149 I HA 0.367 4.537 4.170 -0.000 0.000 0.289 149 I C 0.740 176.843 176.117 -0.024 0.000 1.023 149 I CA 0.364 61.672 61.300 0.014 0.000 1.350 149 I CB 0.235 38.239 38.000 0.007 0.000 1.409 149 I HN 1.084 nan 8.210 nan 0.000 0.507 150 G N 6.049 114.824 108.800 -0.042 0.000 2.696 150 G HA2 0.183 4.143 3.960 -0.000 0.000 0.151 150 G HA3 0.183 4.143 3.960 -0.000 0.000 0.151 150 G C -0.558 174.278 174.900 -0.106 0.000 1.197 150 G CA -0.551 44.460 45.100 -0.149 0.000 1.053 150 G HN 0.498 nan 8.290 nan 0.000 0.546 151 H N 1.231 120.327 119.070 0.043 0.000 2.771 151 H HA 0.217 4.773 4.556 -0.000 0.000 0.364 151 H C 0.593 175.958 175.328 0.062 0.000 1.133 151 H CA 0.338 56.415 56.048 0.047 0.000 1.423 151 H CB 0.837 30.624 29.762 0.042 0.000 1.425 151 H HN 0.591 nan 8.280 nan 0.000 0.606 152 E N 2.137 122.460 120.200 0.205 0.000 2.529 152 E HA -0.148 4.202 4.350 -0.000 0.000 0.259 152 E C -0.009 176.692 176.600 0.168 0.000 0.966 152 E CA -0.174 56.325 56.400 0.165 0.000 0.937 152 E CB 0.354 30.135 29.700 0.135 0.000 0.923 152 E HN 0.431 nan 8.360 nan 0.000 0.468 153 N N 3.534 122.352 118.700 0.198 0.000 2.414 153 N HA 0.087 4.827 4.740 -0.000 0.000 0.256 153 N C 0.642 176.291 175.510 0.232 0.000 1.029 153 N CA 0.234 53.408 53.050 0.207 0.000 0.948 153 N CB 1.426 40.047 38.487 0.224 0.000 1.102 153 N HN 0.675 nan 8.380 nan 0.000 0.496 154 G N 3.144 112.046 108.800 0.170 0.000 2.422 154 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.218 154 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.218 154 G C 1.112 176.127 174.900 0.190 0.000 1.146 154 G CA 0.672 45.863 45.100 0.153 0.000 0.769 154 G HN 0.569 nan 8.290 nan 0.000 0.547 155 E N -0.282 120.040 120.200 0.204 0.000 2.106 155 E HA 0.012 4.362 4.350 -0.000 0.000 0.192 155 E C 1.871 178.717 176.600 0.410 0.000 0.984 155 E CA 0.324 56.867 56.400 0.238 0.000 0.806 155 E CB -0.393 29.397 29.700 0.151 0.000 0.750 155 E HN 0.517 nan 8.360 nan 0.000 0.458 156 F N 0.823 120.916 119.950 0.238 0.000 2.259 156 F HA -0.196 4.331 4.527 0.000 0.000 0.298 156 F C 2.317 178.309 175.800 0.320 0.000 1.088 156 F CA 0.789 58.969 58.000 0.299 0.000 1.358 156 F CB 0.273 39.401 39.000 0.214 0.000 1.040 156 F HN -0.007 nan 8.300 nan 0.000 0.505 157 Q N 1.230 121.181 119.800 0.252 0.000 2.135 157 Q HA -0.204 4.136 4.340 -0.000 0.000 0.204 157 Q C 1.918 177.963 176.000 0.075 0.000 0.981 157 Q CA 2.088 57.954 55.803 0.105 0.000 0.856 157 Q CB -0.577 28.235 28.738 0.124 0.000 0.902 157 Q HN 0.618 nan 8.270 nan 0.000 0.425 158 I N -0.293 120.393 120.570 0.193 0.000 2.208 158 I HA -0.253 3.917 4.170 -0.000 0.000 0.245 158 I C 1.965 178.194 176.117 0.185 0.000 1.097 158 I CA 1.191 62.622 61.300 0.217 0.000 1.363 158 I CB -0.413 37.809 38.000 0.370 0.000 1.051 158 I HN 0.233 nan 8.210 nan 0.000 0.413 159 F N 1.770 121.743 119.950 0.038 0.000 2.113 159 F HA -0.161 4.365 4.527 -0.000 0.000 0.297 159 F C 2.175 177.844 175.800 -0.219 0.000 1.103 159 F CA 1.577 59.494 58.000 -0.139 0.000 1.248 159 F CB -0.432 38.435 39.000 -0.221 0.000 0.999 159 F HN -0.135 nan 8.300 nan 0.000 0.475 160 L N 0.197 121.096 121.223 -0.540 0.000 2.127 160 L HA -0.225 4.115 4.340 -0.000 0.000 0.211 160 L C 1.910 178.550 176.870 -0.382 0.000 1.089 160 L CA 1.318 55.805 54.840 -0.588 0.000 0.757 160 L CB -0.922 40.908 42.059 -0.381 0.000 0.899 160 L HN 0.108 nan 8.230 nan 0.000 0.434 161 D N 0.315 120.583 120.400 -0.220 0.000 2.309 161 D HA -0.127 4.513 4.640 -0.000 0.000 0.212 161 D C 1.974 178.184 176.300 -0.149 0.000 0.968 161 D CA 1.272 55.192 54.000 -0.135 0.000 0.882 161 D CB 0.180 40.949 40.800 -0.053 0.000 0.918 161 D HN 0.358 nan 8.370 nan 0.000 0.503 162 A N -0.014 122.675 122.820 -0.218 0.000 2.195 162 A HA 0.107 4.427 4.320 -0.000 0.000 0.210 162 A C 2.162 179.582 177.584 -0.274 0.000 1.165 162 A CA -0.124 51.804 52.037 -0.183 0.000 0.806 162 A CB -0.232 18.737 19.000 -0.052 0.000 0.847 162 A HN 0.152 nan 8.150 nan 0.000 0.482 163 L N -0.377 120.621 121.223 -0.375 0.000 2.191 163 L HA -0.183 4.157 4.340 -0.000 0.000 0.212 163 L C 1.529 178.276 176.870 -0.205 0.000 1.103 163 L CA 1.166 55.806 54.840 -0.335 0.000 0.769 163 L CB -0.618 41.219 42.059 -0.370 0.000 0.908 163 L HN 0.258 nan 8.230 nan 0.000 0.438 164 D N 0.515 120.818 120.400 -0.163 0.000 2.265 164 D HA -0.156 4.484 4.640 -0.000 0.000 0.208 164 D C 2.004 178.247 176.300 -0.095 0.000 0.977 164 D CA 1.082 55.015 54.000 -0.112 0.000 0.871 164 D CB 0.038 40.784 40.800 -0.090 0.000 0.925 164 D HN 0.343 nan 8.370 nan 0.000 0.485 165 K N -0.046 120.291 120.400 -0.106 0.000 2.365 165 K HA 0.088 4.408 4.320 -0.000 0.000 0.197 165 K C 1.234 177.779 176.600 -0.092 0.000 1.042 165 K CA 0.426 56.662 56.287 -0.086 0.000 0.987 165 K CB 0.460 32.913 32.500 -0.078 0.000 0.779 165 K HN 0.292 nan 8.250 nan 0.000 0.484 166 I N -2.949 117.553 120.570 -0.113 0.000 3.083 166 I HA 0.225 4.395 4.170 -0.000 0.000 0.336 166 I C 0.570 176.634 176.117 -0.089 0.000 1.497 166 I CA -0.600 60.636 61.300 -0.106 0.000 0.936 166 I CB 0.693 38.615 38.000 -0.130 0.000 1.671 166 I HN -0.233 nan 8.210 nan 0.000 0.535 167 K N 1.259 121.613 120.400 -0.076 0.000 2.148 167 K HA 0.003 4.323 4.320 -0.000 0.000 0.204 167 K C 0.806 177.384 176.600 -0.037 0.000 1.050 167 K CA 1.616 57.868 56.287 -0.058 0.000 0.942 167 K CB -0.023 32.446 32.500 -0.052 0.000 0.724 167 K HN 0.717 nan 8.250 nan 0.000 0.446 168 T N -1.387 113.142 114.554 -0.041 0.000 2.942 168 T HA 0.270 4.620 4.350 -0.000 0.000 0.289 168 T C -0.504 174.168 174.700 -0.047 0.000 1.044 168 T CA -1.125 60.955 62.100 -0.033 0.000 1.023 168 T CB 2.236 71.086 68.868 -0.030 0.000 1.123 168 T HN -0.072 nan 8.240 nan 0.000 0.512 169 K N -0.002 120.369 120.400 -0.048 0.000 2.412 169 K HA 0.402 4.722 4.320 -0.000 0.000 0.281 169 K C 1.296 177.853 176.600 -0.073 0.000 1.027 169 K CA 0.845 57.088 56.287 -0.074 0.000 0.989 169 K CB -0.427 32.025 32.500 -0.079 0.000 0.935 169 K HN 1.117 nan 8.250 nan 0.000 0.475 170 G N 2.945 111.692 108.800 -0.087 0.000 2.213 170 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.236 170 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.236 170 G C -0.231 174.629 174.900 -0.068 0.000 0.991 170 G CA -0.241 44.814 45.100 -0.074 0.000 0.629 170 G HN 0.553 nan 8.290 nan 0.000 0.517 171 K N 1.222 121.581 120.400 -0.069 0.000 2.298 171 K HA 0.462 4.782 4.320 -0.000 0.000 0.280 171 K C -0.074 176.479 176.600 -0.077 0.000 1.032 171 K CA 0.008 56.255 56.287 -0.067 0.000 0.958 171 K CB 1.414 33.874 32.500 -0.066 0.000 0.978 171 K HN 0.573 nan 8.250 nan 0.000 0.472 172 E N 1.316 121.474 120.200 -0.071 0.000 2.291 172 E HA 0.498 4.848 4.350 -0.000 0.000 0.276 172 E C -1.886 174.675 176.600 -0.064 0.000 0.896 172 E CA -0.599 55.754 56.400 -0.077 0.000 0.774 172 E CB 1.714 31.370 29.700 -0.074 0.000 1.227 172 E HN 0.625 nan 8.360 nan 0.000 0.413 173 A N 4.479 127.259 122.820 -0.066 0.000 2.498 173 A HA 0.742 5.062 4.320 -0.000 0.000 0.298 173 A C -2.792 174.782 177.584 -0.017 0.000 1.075 173 A CA -1.679 50.333 52.037 -0.041 0.000 0.714 173 A CB 1.570 20.545 19.000 -0.041 0.000 1.299 173 A HN 0.421 nan 8.150 nan 0.000 0.407 174 P HA 0.312 nan 4.420 nan 0.000 0.265 174 P C -1.107 176.244 177.300 0.084 0.000 1.193 174 P CA 0.684 63.794 63.100 0.016 0.000 0.765 174 P CB 0.039 31.737 31.700 -0.003 0.000 0.823 175 F N 3.210 123.096 119.950 -0.108 0.000 3.034 175 F HA 0.337 4.864 4.527 -0.000 0.000 0.371 175 F C -0.528 175.220 175.800 -0.087 0.000 1.233 175 F CA -0.131 57.801 58.000 -0.113 0.000 1.134 175 F CB 0.797 39.691 39.000 -0.176 0.000 1.495 175 F HN 0.244 nan 8.300 nan 0.000 0.563 176 T N 0.457 114.867 114.554 -0.240 0.000 2.940 176 T HA 0.483 4.833 4.350 -0.000 0.000 0.288 176 T C -0.356 174.253 174.700 -0.152 0.000 1.045 176 T CA -0.919 61.098 62.100 -0.138 0.000 1.018 176 T CB 1.849 70.679 68.868 -0.063 0.000 1.151 176 T HN 0.558 nan 8.240 nan 0.000 0.529 177 K N 0.065 120.453 120.400 -0.019 0.000 3.653 177 K HA -0.168 4.152 4.320 -0.000 0.000 0.275 177 K C -1.265 175.384 176.600 0.081 0.000 0.962 177 K CA 0.317 56.618 56.287 0.022 0.000 0.773 177 K CB -1.717 30.778 32.500 -0.008 0.000 1.463 177 K HN 0.615 nan 8.250 nan 0.000 0.450 178 F N 1.357 121.304 119.950 -0.006 0.000 2.653 178 F HA 0.223 4.750 4.527 -0.000 0.000 0.327 178 F C -1.023 174.925 175.800 0.248 0.000 1.195 178 F CA -1.188 56.860 58.000 0.080 0.000 0.993 178 F CB 1.280 40.300 39.000 0.034 0.000 1.259 178 F HN 0.035 nan 8.300 nan 0.000 0.478 179 D N 8.562 128.784 120.400 -0.297 0.000 2.396 179 D HA 0.341 4.981 4.640 -0.000 0.000 0.225 179 D C -1.939 174.126 176.300 -0.392 0.000 1.121 179 D CA -2.484 51.419 54.000 -0.161 0.000 0.853 179 D CB 1.919 42.646 40.800 -0.122 0.000 1.043 179 D HN 0.246 nan 8.370 nan 0.000 0.500 180 P HA -0.081 nan 4.420 nan 0.000 0.237 180 P C 1.114 178.172 177.300 -0.403 0.000 1.178 180 P CA 0.445 63.485 63.100 -0.100 0.000 0.766 180 P CB 0.018 31.776 31.700 0.095 0.000 0.876 181 S N 0.019 115.425 115.700 -0.489 0.000 2.469 181 S HA -0.130 4.340 4.470 -0.000 0.000 0.238 181 S C 1.963 176.081 174.600 -0.802 0.000 0.998 181 S CA 1.248 58.685 58.200 -1.271 0.000 0.957 181 S CB -1.554 61.141 63.200 -0.842 0.000 0.764 181 S HN 0.323 nan 8.310 nan 0.000 0.514 182 S N 1.979 117.402 115.700 -0.461 0.000 2.469 182 S HA 0.083 4.553 4.470 -0.000 0.000 0.238 182 S C 1.624 176.143 174.600 -0.135 0.000 0.998 182 S CA 0.769 58.806 58.200 -0.272 0.000 0.957 182 S CB -0.797 62.224 63.200 -0.298 0.000 0.764 182 S HN 0.600 nan 8.310 nan 0.000 0.514 183 L N -0.177 120.969 121.223 -0.129 0.000 2.446 183 L HA 0.288 4.628 4.340 -0.000 0.000 0.219 183 L C 0.189 177.200 176.870 0.234 0.000 1.116 183 L CA -0.248 54.641 54.840 0.083 0.000 0.844 183 L CB -0.369 41.758 42.059 0.114 0.000 0.970 183 L HN 0.215 nan 8.230 nan 0.000 0.457 184 F N 2.146 122.108 119.950 0.019 0.000 2.563 184 F HA 0.171 4.698 4.527 0.000 0.000 0.363 184 F C -1.183 174.629 175.800 0.019 0.000 1.123 184 F CA -3.449 54.573 58.000 0.037 0.000 1.307 184 F CB -0.880 38.175 39.000 0.091 0.000 1.115 184 F HN -0.085 nan 8.300 nan 0.000 0.592 185 P HA 0.174 nan 4.420 nan 0.000 0.277 185 P C 0.132 177.474 177.300 0.070 0.000 1.276 185 P CA -0.135 63.019 63.100 0.091 0.000 0.788 185 P CB 0.608 32.329 31.700 0.035 0.000 1.114 186 A N -0.036 122.796 122.820 0.020 0.000 1.898 186 A HA -0.039 4.281 4.320 -0.000 0.000 0.216 186 A C 1.564 179.118 177.584 -0.049 0.000 1.181 186 A CA 1.412 53.443 52.037 -0.011 0.000 0.620 186 A CB -1.048 17.940 19.000 -0.020 0.000 0.819 186 A HN 0.593 nan 8.150 nan 0.000 0.442 187 S N -0.784 114.876 115.700 -0.067 0.000 2.562 187 S HA 0.378 4.848 4.470 -0.000 0.000 0.275 187 S C 0.791 175.326 174.600 -0.108 0.000 1.281 187 S CA -0.689 57.441 58.200 -0.117 0.000 1.045 187 S CB 0.416 63.519 63.200 -0.162 0.000 0.962 187 S HN 0.409 nan 8.310 nan 0.000 0.503 188 R N 2.044 122.441 120.500 -0.171 0.000 2.393 188 R HA 0.156 4.496 4.340 -0.000 0.000 0.244 188 R C -0.716 175.622 176.300 0.063 0.000 0.920 188 R CA -0.313 55.682 56.100 -0.175 0.000 1.076 188 R CB -0.250 29.608 30.300 -0.738 0.000 1.119 188 R HN 0.565 nan 8.270 nan 0.000 0.524 189 D N 2.126 122.475 120.400 -0.085 0.000 2.533 189 D HA -0.019 4.621 4.640 -0.000 0.000 0.236 189 D C -0.053 176.209 176.300 -0.064 0.000 1.137 189 D CA 0.976 54.871 54.000 -0.175 0.000 0.867 189 D CB 0.277 40.669 40.800 -0.681 0.000 1.170 189 D HN 0.132 nan 8.370 nan 0.000 0.474 190 Y N -0.700 119.593 120.300 -0.012 0.000 2.615 190 Y HA 0.630 5.181 4.550 0.000 0.000 0.341 190 Y C -1.249 174.705 175.900 0.090 0.000 1.089 190 Y CA -1.505 56.605 58.100 0.017 0.000 1.049 190 Y CB 0.972 39.512 38.460 0.133 0.000 1.296 190 Y HN 0.219 nan 8.280 nan 0.000 0.470 191 W N 1.047 122.577 121.300 0.383 0.000 2.578 191 W HA 0.627 5.287 4.660 -0.000 0.000 0.346 191 W C -0.586 176.145 176.519 0.355 0.000 1.075 191 W CA -0.677 56.828 57.345 0.267 0.000 1.233 191 W CB 2.277 31.868 29.460 0.218 0.000 1.358 191 W HN 0.713 nan 8.180 nan 0.000 0.574 192 T N 2.287 117.159 114.554 0.529 0.000 2.909 192 T HA 0.676 5.026 4.350 -0.000 0.000 0.299 192 T C -1.550 173.409 174.700 0.431 0.000 1.073 192 T CA -0.219 62.144 62.100 0.440 0.000 0.999 192 T CB 1.458 70.557 68.868 0.385 0.000 1.098 192 T HN 0.365 nan 8.240 nan 0.000 0.477 193 Y N 0.690 121.121 120.300 0.217 0.000 2.713 193 Y HA 0.643 5.193 4.550 0.000 0.000 0.335 193 Y C -1.670 174.374 175.900 0.239 0.000 1.222 193 Y CA -1.255 56.951 58.100 0.176 0.000 1.061 193 Y CB 1.037 39.571 38.460 0.122 0.000 1.314 193 Y HN 0.515 nan 8.280 nan 0.000 0.453 194 Q N 1.397 121.261 119.800 0.107 0.000 2.293 194 Q HA 0.676 5.016 4.340 -0.000 0.000 0.261 194 Q C -0.495 175.572 176.000 0.113 0.000 0.960 194 Q CA -0.364 55.453 55.803 0.023 0.000 0.882 194 Q CB 2.232 31.015 28.738 0.076 0.000 1.275 194 Q HN 1.036 nan 8.270 nan 0.000 0.445 195 G N 0.787 109.658 108.800 0.119 0.000 2.933 195 G HA2 0.551 4.511 3.960 -0.000 0.000 0.203 195 G HA3 0.551 4.511 3.960 -0.000 0.000 0.203 195 G C -1.023 174.025 174.900 0.247 0.000 1.170 195 G CA -0.216 45.053 45.100 0.281 0.000 0.880 195 G HN 0.592 nan 8.290 nan 0.000 0.573 196 S N -1.191 114.712 115.700 0.339 0.000 2.745 196 S HA 0.759 5.229 4.470 -0.000 0.000 0.306 196 S C -0.777 173.986 174.600 0.271 0.000 1.137 196 S CA -0.702 57.645 58.200 0.246 0.000 0.900 196 S CB 1.407 64.745 63.200 0.230 0.000 1.176 196 S HN 0.388 nan 8.310 nan 0.000 0.520 197 F N 1.703 121.753 119.950 0.166 0.000 2.602 197 F HA 0.185 4.712 4.527 -0.000 0.000 0.367 197 F C 2.215 178.148 175.800 0.221 0.000 1.126 197 F CA 0.756 58.870 58.000 0.191 0.000 1.321 197 F CB 0.695 39.739 39.000 0.073 0.000 1.094 197 F HN 0.862 nan 8.300 nan 0.000 0.594 198 T N -2.308 112.529 114.554 0.472 0.000 3.129 198 T HA 0.096 4.446 4.350 -0.000 0.000 0.251 198 T C 0.379 175.290 174.700 0.352 0.000 1.117 198 T CA 0.348 62.686 62.100 0.396 0.000 1.034 198 T CB -0.804 68.278 68.868 0.356 0.000 0.968 198 T HN 0.602 nan 8.240 nan 0.000 0.526 199 T N -0.679 113.960 114.554 0.142 0.000 2.887 199 T HA 0.625 4.975 4.350 -0.000 0.000 0.288 199 T C -3.383 170.808 174.700 -0.849 0.000 1.021 199 T CA -2.558 59.248 62.100 -0.489 0.000 1.000 199 T CB 1.773 70.502 68.868 -0.232 0.000 1.034 199 T HN -0.214 nan 8.240 nan 0.000 0.467 200 P HA 0.187 nan 4.420 nan 0.000 0.265 200 P C -2.100 174.555 177.300 -1.075 0.000 1.187 200 P CA -0.984 61.117 63.100 -1.666 0.000 0.766 200 P CB -0.090 29.808 31.700 -3.003 0.000 0.820 201 P HA 0.146 nan 4.420 nan 0.000 0.257 201 P C -0.593 176.565 177.300 -0.236 0.000 1.325 201 P CA 0.039 62.871 63.100 -0.446 0.000 0.850 201 P CB -0.374 31.258 31.700 -0.113 0.000 1.324 202 C N -0.585 118.577 119.300 -0.230 0.000 4.350 202 C HA -0.141 4.319 4.460 -0.000 0.000 0.302 202 C C 0.483 175.531 174.990 0.096 0.000 1.390 202 C CA -0.038 58.986 59.018 0.010 0.000 2.016 202 C CB -3.130 24.631 27.740 0.035 0.000 1.271 202 C HN 0.374 nan 8.230 nan 0.000 0.760 203 E N 0.652 120.911 120.200 0.098 0.000 2.414 203 E HA 0.224 4.574 4.350 -0.000 0.000 0.263 203 E C 0.507 177.206 176.600 0.164 0.000 1.000 203 E CA 0.464 56.926 56.400 0.103 0.000 0.914 203 E CB 0.408 30.136 29.700 0.047 0.000 0.948 203 E HN 0.532 nan 8.360 nan 0.000 0.444 204 E N 2.092 122.351 120.200 0.097 0.000 1.979 204 E HA 0.073 4.423 4.350 -0.000 0.000 0.285 204 E C -0.319 176.312 176.600 0.053 0.000 1.188 204 E CA -0.150 56.305 56.400 0.092 0.000 1.214 204 E CB -0.341 29.406 29.700 0.079 0.000 1.210 204 E HN 0.597 nan 8.360 nan 0.000 0.477 205 C N -0.002 119.328 119.300 0.050 0.000 3.240 205 C HA 0.466 4.926 4.460 -0.000 0.000 0.271 205 C C 0.459 175.417 174.990 -0.055 0.000 1.534 205 C CA -0.726 58.294 59.018 0.003 0.000 1.796 205 C CB -0.931 26.816 27.740 0.011 0.000 2.892 205 C HN 0.369 nan 8.230 nan 0.000 0.566 206 I N 1.918 122.408 120.570 -0.134 0.000 2.362 206 I HA 0.397 4.566 4.170 -0.000 0.000 0.289 206 I C -0.570 175.326 176.117 -0.368 0.000 0.994 206 I CA -0.474 60.603 61.300 -0.372 0.000 1.158 206 I CB 1.932 39.489 38.000 -0.739 0.000 1.315 206 I HN -0.114 nan 8.210 nan 0.000 0.451 207 V N 5.845 125.539 119.914 -0.366 0.000 2.385 207 V HA 0.168 4.288 4.120 -0.000 0.000 0.269 207 V C -0.642 175.182 176.094 -0.450 0.000 1.043 207 V CA -0.377 61.736 62.300 -0.311 0.000 0.906 207 V CB 0.554 32.243 31.823 -0.224 0.000 0.995 207 V HN 0.563 nan 8.190 nan 0.000 0.467 208 W N 5.442 126.515 121.300 -0.378 0.000 2.338 208 W HA 0.616 5.277 4.660 0.000 0.000 0.307 208 W C -0.474 175.902 176.519 -0.240 0.000 1.167 208 W CA -0.518 56.602 57.345 -0.375 0.000 1.208 208 W CB 1.185 30.315 29.460 -0.551 0.000 1.228 208 W HN 0.328 nan 8.180 nan 0.000 0.499 209 L N 5.694 126.870 121.223 -0.078 0.000 2.356 209 L HA 0.304 4.644 4.340 -0.000 0.000 0.264 209 L C -0.628 176.201 176.870 -0.068 0.000 1.029 209 L CA -0.527 54.211 54.840 -0.171 0.000 0.897 209 L CB 0.331 42.010 42.059 -0.634 0.000 1.256 209 L HN 0.252 nan 8.230 nan 0.000 0.444 210 L N 3.707 125.016 121.223 0.143 0.000 2.264 210 L HA 0.480 4.820 4.340 -0.000 0.000 0.289 210 L C -0.451 176.527 176.870 0.180 0.000 1.044 210 L CA -0.015 54.875 54.840 0.083 0.000 0.807 210 L CB 0.699 42.787 42.059 0.049 0.000 1.192 210 L HN 0.323 nan 8.230 nan 0.000 0.425 211 L N 5.469 126.685 121.223 -0.012 0.000 2.380 211 L HA 0.207 4.547 4.340 -0.000 0.000 0.273 211 L C 1.514 178.383 176.870 -0.001 0.000 1.138 211 L CA -0.200 54.633 54.840 -0.012 0.000 0.832 211 L CB 0.916 42.924 42.059 -0.084 0.000 1.124 211 L HN 0.795 nan 8.230 nan 0.000 0.454 212 K N 2.526 122.768 120.400 -0.263 0.000 2.026 212 K HA -0.115 4.205 4.320 -0.000 0.000 0.208 212 K C 0.625 177.162 176.600 -0.105 0.000 1.048 212 K CA 1.183 57.196 56.287 -0.456 0.000 0.929 212 K CB 0.232 32.093 32.500 -1.065 0.000 0.713 212 K HN 0.628 nan 8.250 nan 0.000 0.439 213 E N 2.041 122.163 120.200 -0.130 0.000 2.200 213 E HA 0.182 4.532 4.350 -0.000 0.000 0.283 213 E C -2.437 174.156 176.600 -0.011 0.000 1.015 213 E CA -2.733 53.635 56.400 -0.053 0.000 0.819 213 E CB 1.180 30.832 29.700 -0.079 0.000 1.081 213 E HN 0.131 nan 8.360 nan 0.000 0.397 214 P HA 0.043 nan 4.420 nan 0.000 0.279 214 P C -0.221 177.078 177.300 -0.002 0.000 1.239 214 P CA -0.214 62.876 63.100 -0.018 0.000 0.789 214 P CB 0.654 32.318 31.700 -0.060 0.000 0.933 215 M N 0.809 120.401 119.600 -0.014 0.000 2.245 215 M HA 0.286 4.766 4.480 -0.000 0.000 0.344 215 M C -0.555 175.731 176.300 -0.024 0.000 1.170 215 M CA 0.707 55.999 55.300 -0.014 0.000 1.135 215 M CB -0.211 32.365 32.600 -0.040 0.000 1.574 215 M HN 0.072 nan 8.290 nan 0.000 0.452 216 T N 4.166 118.717 114.554 -0.004 0.000 2.795 216 T HA 0.607 4.957 4.350 -0.000 0.000 0.282 216 T C -0.113 174.581 174.700 -0.009 0.000 0.980 216 T CA -0.727 61.376 62.100 0.004 0.000 1.012 216 T CB 1.255 70.142 68.868 0.031 0.000 0.936 216 T HN 0.669 nan 8.240 nan 0.000 0.457 217 V N 0.893 120.793 119.914 -0.023 0.000 3.126 217 V HA 0.925 5.045 4.120 -0.000 0.000 0.314 217 V C 0.115 176.246 176.094 0.062 0.000 1.138 217 V CA -1.184 61.129 62.300 0.022 0.000 1.034 217 V CB 1.825 33.610 31.823 -0.063 0.000 1.075 217 V HN 0.868 nan 8.190 nan 0.000 0.442 218 S N 0.505 116.271 115.700 0.110 0.000 2.601 218 S HA 0.291 4.761 4.470 -0.000 0.000 0.271 218 S C 1.388 176.037 174.600 0.081 0.000 1.305 218 S CA 0.436 58.691 58.200 0.092 0.000 1.022 218 S CB 1.196 64.461 63.200 0.109 0.000 0.940 218 S HN 1.576 nan 8.310 nan 0.000 0.525 219 S N 1.379 117.114 115.700 0.057 0.000 2.374 219 S HA -0.181 4.289 4.470 -0.000 0.000 0.227 219 S C 1.240 175.873 174.600 0.055 0.000 1.037 219 S CA 1.962 60.192 58.200 0.050 0.000 1.024 219 S CB -1.022 62.199 63.200 0.036 0.000 0.861 219 S HN 0.816 nan 8.310 nan 0.000 0.456 220 D N 1.054 121.489 120.400 0.058 0.000 2.123 220 D HA -0.116 4.524 4.640 -0.000 0.000 0.196 220 D C 2.267 178.604 176.300 0.063 0.000 0.992 220 D CA 1.233 55.265 54.000 0.053 0.000 0.833 220 D CB -0.557 40.273 40.800 0.050 0.000 0.954 220 D HN 0.623 nan 8.370 nan 0.000 0.455 221 Q N -0.591 119.272 119.800 0.105 0.000 2.084 221 Q HA -0.085 4.255 4.340 -0.000 0.000 0.202 221 Q C 2.086 178.173 176.000 0.146 0.000 0.978 221 Q CA 0.794 56.691 55.803 0.157 0.000 0.844 221 Q CB -0.056 28.861 28.738 0.298 0.000 0.898 221 Q HN 0.230 nan 8.270 nan 0.000 0.426 222 M N -0.086 119.586 119.600 0.120 0.000 2.213 222 M HA -0.090 4.390 4.480 -0.000 0.000 0.263 222 M C 2.160 178.457 176.300 -0.004 0.000 1.062 222 M CA 1.157 56.501 55.300 0.073 0.000 1.105 222 M CB -1.002 31.637 32.600 0.066 0.000 1.385 222 M HN 0.230 nan 8.290 nan 0.000 0.417 223 A N -0.297 122.526 122.820 0.005 0.000 1.930 223 A HA -0.186 4.134 4.320 -0.000 0.000 0.217 223 A C 2.264 179.812 177.584 -0.060 0.000 1.175 223 A CA 1.897 53.923 52.037 -0.018 0.000 0.627 223 A CB -0.433 18.570 19.000 0.004 0.000 0.815 223 A HN 0.372 nan 8.150 nan 0.000 0.443 224 K N -0.380 119.986 120.400 -0.058 0.000 2.062 224 K HA -0.034 4.285 4.320 -0.000 0.000 0.205 224 K C 1.732 178.219 176.600 -0.188 0.000 1.051 224 K CA 1.263 57.490 56.287 -0.100 0.000 0.941 224 K CB -0.542 31.907 32.500 -0.086 0.000 0.719 224 K HN 0.276 nan 8.250 nan 0.000 0.440 225 L N 1.793 122.891 121.223 -0.209 0.000 2.079 225 L HA -0.139 4.201 4.340 -0.000 0.000 0.210 225 L C 1.622 178.035 176.870 -0.762 0.000 1.081 225 L CA 1.922 56.508 54.840 -0.424 0.000 0.752 225 L CB -0.367 41.515 42.059 -0.295 0.000 0.896 225 L HN 0.320 nan 8.230 nan 0.000 0.433 226 R N -1.155 119.027 120.500 -0.529 0.000 2.721 226 R HA 0.166 4.506 4.340 -0.000 0.000 0.296 226 R C 0.844 177.077 176.300 -0.112 0.000 1.174 226 R CA 0.676 56.542 56.100 -0.391 0.000 1.129 226 R CB -0.504 29.713 30.300 -0.138 0.000 1.316 226 R HN 0.417 nan 8.270 nan 0.000 0.571 227 S N -0.390 115.226 115.700 -0.139 0.000 2.559 227 S HA 0.220 4.690 4.470 -0.000 0.000 0.226 227 S C 0.618 175.199 174.600 -0.032 0.000 1.000 227 S CA -0.715 57.450 58.200 -0.058 0.000 0.948 227 S CB 0.052 63.210 63.200 -0.071 0.000 0.870 227 S HN 0.250 nan 8.310 nan 0.000 0.497 228 L N 1.994 123.199 121.223 -0.030 0.000 2.467 228 L HA 0.387 4.727 4.340 -0.000 0.000 0.270 228 L C 0.057 176.972 176.870 0.075 0.000 1.205 228 L CA -0.363 54.490 54.840 0.021 0.000 0.828 228 L CB 0.298 42.385 42.059 0.046 0.000 1.101 228 L HN 0.206 nan 8.230 nan 0.000 0.479 229 L N 0.874 122.128 121.223 0.051 0.000 2.331 229 L HA 0.314 4.654 4.340 -0.000 0.000 0.275 229 L C 0.909 177.808 176.870 0.049 0.000 1.022 229 L CA -0.396 54.476 54.840 0.054 0.000 0.812 229 L CB 1.805 43.880 42.059 0.026 0.000 1.257 229 L HN 0.762 nan 8.230 nan 0.000 0.435 230 S N -1.431 114.301 115.700 0.053 0.000 2.575 230 S HA 0.065 4.535 4.470 -0.000 0.000 0.215 230 S C 0.618 175.221 174.600 0.005 0.000 0.966 230 S CA -0.340 57.877 58.200 0.029 0.000 0.911 230 S CB -0.099 63.134 63.200 0.055 0.000 0.780 230 S HN 0.669 nan 8.310 nan 0.000 0.514 231 S N 1.142 116.848 115.700 0.010 0.000 2.654 231 S HA 0.842 5.312 4.470 -0.000 0.000 0.283 231 S C 0.063 174.656 174.600 -0.012 0.000 1.180 231 S CA -0.587 57.614 58.200 0.001 0.000 1.021 231 S CB 1.242 64.448 63.200 0.010 0.000 1.018 231 S HN 0.564 nan 8.310 nan 0.000 0.532 232 A N 0.489 123.299 122.820 -0.017 0.000 2.304 232 A HA 0.455 4.775 4.320 -0.000 0.000 0.271 232 A C 0.272 177.845 177.584 -0.018 0.000 1.091 232 A CA -0.656 51.367 52.037 -0.023 0.000 0.812 232 A CB -0.252 18.733 19.000 -0.025 0.000 1.056 232 A HN 0.935 nan 8.150 nan 0.000 0.489 233 E N 2.161 122.348 120.200 -0.022 0.000 2.820 233 E HA -0.094 4.256 4.350 -0.000 0.000 0.251 233 E C 0.280 176.871 176.600 -0.016 0.000 0.944 233 E CA 0.909 57.297 56.400 -0.020 0.000 0.955 233 E CB -0.070 29.616 29.700 -0.024 0.000 0.904 233 E HN 0.818 nan 8.360 nan 0.000 0.513 234 N N 3.800 122.492 118.700 -0.012 0.000 2.620 234 N HA -0.274 4.466 4.740 -0.000 0.000 0.293 234 N C -1.443 174.062 175.510 -0.008 0.000 1.178 234 N CA 1.663 54.708 53.050 -0.009 0.000 0.750 234 N CB -0.638 37.843 38.487 -0.009 0.000 0.949 234 N HN 0.568 nan 8.380 nan 0.000 0.555 235 E N 0.910 121.107 120.200 -0.005 0.000 2.445 235 E HA 0.535 4.885 4.350 -0.000 0.000 0.273 235 E C -2.722 173.879 176.600 0.002 0.000 0.961 235 E CA -2.302 54.097 56.400 -0.002 0.000 0.807 235 E CB 0.606 30.305 29.700 -0.001 0.000 1.362 235 E HN 0.195 nan 8.360 nan 0.000 0.453 236 P HA -0.049 nan 4.420 nan 0.000 0.245 236 P C -2.366 174.942 177.300 0.013 0.000 1.123 236 P CA -0.331 62.774 63.100 0.009 0.000 0.853 236 P CB -0.832 30.873 31.700 0.009 0.000 0.786 237 P HA -0.094 nan 4.420 nan 0.000 0.258 237 P C -0.601 176.716 177.300 0.028 0.000 1.172 237 P CA 0.697 63.807 63.100 0.018 0.000 0.762 237 P CB 0.429 32.139 31.700 0.016 0.000 0.764 238 V N 6.586 126.521 119.914 0.035 0.000 2.443 238 V HA 0.287 4.407 4.120 -0.000 0.000 0.293 238 V C -2.207 173.926 176.094 0.065 0.000 1.021 238 V CA -2.232 60.098 62.300 0.050 0.000 0.848 238 V CB 1.769 33.624 31.823 0.053 0.000 0.998 238 V HN 0.399 nan 8.190 nan 0.000 0.424 239 P HA 0.119 nan 4.420 nan 0.000 0.268 239 P C -0.445 176.934 177.300 0.132 0.000 1.204 239 P CA -0.242 62.917 63.100 0.098 0.000 0.768 239 P CB 0.606 32.365 31.700 0.099 0.000 0.842 240 L N 5.502 126.830 121.223 0.174 0.000 2.512 240 L HA 0.108 4.448 4.340 -0.000 0.000 0.247 240 L C 0.743 177.839 176.870 0.376 0.000 1.204 240 L CA 0.116 55.097 54.840 0.234 0.000 1.153 240 L CB -0.551 41.666 42.059 0.264 0.000 1.415 240 L HN 0.177 nan 8.230 nan 0.000 0.406 241 V N -0.316 119.769 119.914 0.284 0.000 3.506 241 V HA 0.363 4.483 4.120 -0.000 0.000 0.263 241 V C 0.732 177.030 176.094 0.339 0.000 1.203 241 V CA 0.712 63.223 62.300 0.351 0.000 1.133 241 V CB -0.867 31.097 31.823 0.235 0.000 0.802 241 V HN 0.740 nan 8.190 nan 0.000 0.459 242 S N 1.468 117.226 115.700 0.096 0.000 2.533 242 S HA 0.638 5.108 4.470 -0.000 0.000 0.271 242 S C -0.793 173.460 174.600 -0.577 0.000 1.143 242 S CA -0.047 58.080 58.200 -0.122 0.000 0.891 242 S CB 1.855 65.099 63.200 0.072 0.000 1.105 242 S HN 0.624 nan 8.310 nan 0.000 0.468 243 N N 1.028 119.225 118.700 -0.839 0.000 2.577 243 N HA 0.176 4.916 4.740 -0.000 0.000 0.285 243 N C -0.682 174.372 175.510 -0.760 0.000 1.658 243 N CA -0.573 51.569 53.050 -1.514 0.000 0.865 243 N CB -0.110 37.774 38.487 -1.005 0.000 1.419 243 N HN 0.853 nan 8.380 nan 0.000 0.495 244 W N 0.178 121.230 121.300 -0.414 0.000 2.551 244 W HA 0.623 5.283 4.660 -0.000 0.000 0.330 244 W C -0.440 176.198 176.519 0.199 0.000 1.063 244 W CA -0.908 56.443 57.345 0.009 0.000 1.222 244 W CB 0.889 30.370 29.460 0.035 0.000 1.349 244 W HN -0.094 nan 8.180 nan 0.000 0.536 245 R N 3.406 124.166 120.500 0.433 0.000 2.368 245 R HA 0.437 4.777 4.340 -0.000 0.000 0.302 245 R C -2.300 174.162 176.300 0.270 0.000 1.002 245 R CA -1.529 54.723 56.100 0.252 0.000 0.929 245 R CB 1.290 31.752 30.300 0.270 0.000 1.073 245 R HN 0.125 nan 8.270 nan 0.000 0.464 246 P HA 0.125 nan 4.420 nan 0.000 0.272 246 P C -2.548 174.789 177.300 0.061 0.000 1.230 246 P CA -1.144 62.067 63.100 0.185 0.000 0.788 246 P CB 0.273 32.005 31.700 0.055 0.000 0.949 247 P HA 0.069 nan 4.420 nan 0.000 0.271 247 P C -0.703 176.572 177.300 -0.042 0.000 1.216 247 P CA 0.186 63.263 63.100 -0.039 0.000 0.776 247 P CB 0.557 32.228 31.700 -0.049 0.000 0.881 248 Q N 2.120 121.887 119.800 -0.054 0.000 2.241 248 Q HA 0.490 4.830 4.340 -0.000 0.000 0.262 248 Q C -2.279 173.701 176.000 -0.034 0.000 1.014 248 Q CA -2.301 53.482 55.803 -0.033 0.000 0.885 248 Q CB -0.207 28.528 28.738 -0.005 0.000 1.311 248 Q HN 0.313 nan 8.270 nan 0.000 0.461 249 P HA 0.146 nan 4.420 nan 0.000 0.267 249 P C 0.336 177.628 177.300 -0.014 0.000 1.205 249 P CA 0.275 63.363 63.100 -0.020 0.000 0.765 249 P CB 0.410 32.101 31.700 -0.015 0.000 0.828 250 I N 0.985 121.539 120.570 -0.026 0.000 2.546 250 I HA -0.200 3.970 4.170 -0.000 0.000 0.255 250 I C 1.233 177.350 176.117 -0.000 0.000 1.163 250 I CA 0.576 61.857 61.300 -0.031 0.000 1.457 250 I CB -0.401 37.564 38.000 -0.058 0.000 1.092 250 I HN 0.456 nan 8.210 nan 0.000 0.434 251 N N 0.980 119.680 118.700 -0.000 0.000 1.170 251 N HA -0.360 4.380 4.740 -0.000 0.000 0.121 251 N C 0.386 175.900 175.510 0.007 0.000 0.786 251 N CA 2.031 55.085 53.050 0.006 0.000 0.876 251 N CB -1.036 37.461 38.487 0.018 0.000 1.094 251 N HN 0.349 nan 8.380 nan 0.000 0.586 252 N N 1.013 119.724 118.700 0.017 0.000 2.268 252 N HA 0.102 4.842 4.740 -0.000 0.000 0.204 252 N C -0.085 175.443 175.510 0.029 0.000 1.124 252 N CA -0.158 52.903 53.050 0.018 0.000 0.838 252 N CB 0.387 38.885 38.487 0.018 0.000 0.994 252 N HN 0.189 nan 8.380 nan 0.000 0.489 253 R N 0.606 121.129 120.500 0.038 0.000 2.679 253 R HA 0.305 4.645 4.340 -0.000 0.000 0.269 253 R C -0.498 175.825 176.300 0.038 0.000 1.076 253 R CA 0.021 56.158 56.100 0.061 0.000 1.160 253 R CB 1.062 31.422 30.300 0.101 0.000 1.054 253 R HN -0.123 nan 8.270 nan 0.000 0.507 254 V N 2.686 122.638 119.914 0.062 0.000 2.531 254 V HA 0.220 4.340 4.120 -0.000 0.000 0.301 254 V C -0.305 175.836 176.094 0.079 0.000 1.034 254 V CA -0.831 61.496 62.300 0.046 0.000 0.865 254 V CB 2.019 33.868 31.823 0.045 0.000 0.995 254 V HN 0.437 nan 8.190 nan 0.000 0.424 255 V N 5.957 125.894 119.914 0.038 0.000 2.498 255 V HA 0.474 4.594 4.120 -0.000 0.000 0.279 255 V C 0.312 176.478 176.094 0.121 0.000 1.048 255 V CA -0.511 61.842 62.300 0.087 0.000 0.967 255 V CB 1.252 33.048 31.823 -0.045 0.000 0.988 255 V HN 0.806 nan 8.190 nan 0.000 0.473 256 R N 2.609 123.217 120.500 0.181 0.000 2.664 256 R HA 0.794 5.134 4.340 -0.000 0.000 0.286 256 R C -0.450 175.948 176.300 0.163 0.000 0.967 256 R CA -0.487 55.692 56.100 0.132 0.000 0.933 256 R CB 1.936 32.283 30.300 0.078 0.000 1.146 256 R HN 0.814 nan 8.270 nan 0.000 0.468 257 A N 0.686 123.514 122.820 0.013 0.000 2.305 257 A HA 0.290 4.610 4.320 -0.000 0.000 0.322 257 A C 0.782 178.188 177.584 -0.297 0.000 1.187 257 A CA -0.605 51.282 52.037 -0.249 0.000 0.825 257 A CB 1.181 19.806 19.000 -0.624 0.000 1.164 257 A HN 0.858 nan 8.150 nan 0.000 0.498 258 S N 1.035 116.496 115.700 -0.397 0.000 2.528 258 S HA 0.227 4.697 4.470 -0.000 0.000 0.219 258 S C 0.179 174.803 174.600 0.041 0.000 0.985 258 S CA 0.233 58.243 58.200 -0.315 0.000 0.914 258 S CB -0.635 62.017 63.200 -0.913 0.000 0.776 258 S HN 1.003 nan 8.310 nan 0.000 0.526 259 F N 0.378 120.246 119.950 -0.136 0.000 2.561 259 F HA 0.797 5.324 4.527 -0.000 0.000 0.321 259 F C -0.100 175.455 175.800 -0.407 0.000 1.065 259 F CA -1.821 56.031 58.000 -0.246 0.000 0.934 259 F CB 0.997 39.836 39.000 -0.268 0.000 1.215 259 F HN -0.289 nan 8.300 nan 0.000 0.471 260 K N 0.000 120.063 120.400 -0.561 0.000 2.780 260 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 260 K CA 0.000 55.960 56.287 -0.545 0.000 0.838 260 K CB 0.000 32.239 32.500 -0.436 0.000 1.064 260 K HN 0.000 nan 8.250 nan 0.000 0.543